Rohitukine
Also known as 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one, 5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one
Key facts
What buyers check first
- CAS number
- 71294-60-5
- Formula
- C16H19NO5
- Molar mass
- 305.33 g/mol
- HS code
- 293979
- Category
- Cardiovascular and metabolic drugs
What is Rohitukine?
Plain description, key identifiers and synonyms
Rohitukine is a member of the class of chromones that is 4H-chromen-4-one in which the hydrogens at positions 2,5,7 and 8 are replaced by methyl, hydroxy, hydroxy, and (3S,4R)-3-hydroxy-1-methylpiperidin-4-yl groups, respectively. It is an alkaloid initially isolated from Amoora rohituka and is a precursor of the anti-cancer compound flavopiridol. It has a role as an antineoplastic agent, an anticholesteremic drug, an anti-ulcer drug, an anti-inflammatory agent, an antileishmanial agent, a plant metabolite, a fungal metabolite and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is an alkaloid, a member of chromones, a member of resorcinols, a hydroxypiperidine and a tertiary amino compound.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
- CAS number
- 71294-60-5 CAS number cross-checked
- Molecular formula
- C16H19NO5
- InChIKey
- MOCVYVBNJQIVOV-TVQRCGJNSA-N
- InChI
- InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1
- Canonical SMILES
- Cc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
- Isomeric SMILES
- CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C
Synonyms
- 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
- 5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one
- 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one
- 5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-chromen-4-one
- 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one
- 5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
- 5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-1-benzopyran-4-one
- 5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
- 5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-chromen-4-one
- 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-methyl-chromen-4-one
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 305.33 g/molcalc.Computed value |
|---|---|
| Exact mass | 305.1263 Dacalc.Computed value |
| LogP (octanol/water) | 1.29calc.Computed value |
| Topological polar surface area | 94.14 Ųcalc.Computed value |
| Hydrogen bond donors | 3calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 1calc.Computed value |
| Heavy atoms | 22calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.44calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 2calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Rohitukine suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Rohitukine can send you quotes. Your contact details stay private until you accept a quote.
Rohitukine price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Roles
- anti-inflammatory agent
- anti-ulcer drug
- anticholesteremic drug
- antiinfective agent
- antileishmanial agent
- antilipemic drug
- antimicrobial agent
- antimicrobial drug
- antineoplastic agent
- antiparasitic agent
- antiprotozoal drug
- enzyme inhibitor
- eukaryotic metabolite
- fungal metabolite
- metabolite
- pharmaceutical
- plant metabolite
- protein kinase inhibitor
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Rohitukine is traded under.
Alkaloids of vegetal origin, other than cocaine, ecgonine, salts, esters and other derivatives, not elsewhere…
- Switzerland * partner reported25.3%
- Germany21.4%
- India * partner reported14.9%
- United States20.9%
- Germany14.7%
- Italy14.6%
* Partner reported figures, a lower bound.
The HS code shown for Rohitukine is indicative (it is known at chapter level only). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![5,7-Dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-2-[(4-methoxyphenyl)thio]-4H-1-benzopyran-4-one chemical structure, C22H23NO6S, CAS 199588-81-3](/s/LRHTVWZXZAZUPS-UHFFFAOYSA-N.svg)
![2-[(E)-2-(2,6-Dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one chemical structure, C23H21Cl2NO5, CAS 2213468-64-3](/s/NFTJDXGFOUFNKG-UGBNQVSOSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]-1-cyclohexanecarboxylic acid chemical structure, C16H19NO5, CAS 362499-29-4](/s/LWYYYWNLCLHWQV-UHFFFAOYSA-N.svg)
![2-({[2-(Methoxycarbonyl)phenyl]amino}carbonyl)cyclohexanecarboxylic acid chemical structure, C16H19NO5, CAS 361150-98-3](/s/DEAVWQSRBJQFEW-UHFFFAOYSA-N.svg)
![5-Acetyloxy-2-[[cyclohexyl(oxo)methyl]amino]benzoic acid chemical structure, C16H19NO5, CAS 690988-20-6](/s/PVYFLNBBMFUKCU-UHFFFAOYSA-N.svg)
![2-[[4-(Carboxymethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid chemical structure, C16H19NO5, CAS 351157-32-9](/s/KRLMJYWEFWIVGM-UHFFFAOYSA-N.svg)
![2-({[4-(Methoxycarbonyl)phenyl]amino}carbonyl)cyclohexanecarboxylic acid chemical structure, C16H19NO5, CAS 331986-90-4](/s/TZABEFQPIFZSDQ-UHFFFAOYSA-N.svg)
![Propan-2-yl 5-[(dimethylcarbamoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate chemical structure, C16H19NO5, CAS 900297-90-7](/s/IUWCBSWRZIANNQ-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Rohitukine, based on the data on this page
What is Rohitukine?
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What is the molecular formula and weight of Rohitukine?
What is Rohitukine used for?
Is Rohitukine hazardous?
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What is the price of Rohitukine?
Guides for buyers
Practical guides that help when you source, ship or handle Rohitukine
- Article, QualityPharma grades explained: IP vs BP vs USP vs EPWhat the Indian, British, US and European pharmacopoeias are, how their monographs differ, what multi grade claims mean and why a grade alone does not make a product fit for medicines.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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