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Antibiotics and anti-infectives

Klugine

Also known as 7',11-Dimethoxyemetan-1',6',10-triol, (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol, (1S)-1-(((2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol

CAS 586960-48-7Formula C27H36N2O5Molar mass 468.59 g/mol
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Klugine chemical structure, C27H36N2O5, CAS 586960-48-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
586960-48-7
Formula
C27H36N2O5
Molar mass
468.59 g/mol
HS code
293349
Category
Antibiotics and anti-infectives

What is Klugine?

Plain description, key identifiers and synonyms

Klugine is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antileishmanial agent. It is an isoquinoline alkaloid, an isoquinolinol, a tertiary alcohol and a pyridoisoquinoline. It derives from a hydride of an emetan.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol
CAS number
586960-48-7
Molecular formula
C27H36N2O5
InChIKey
IIFHKWNCTVOSKL-OKGGWNPJSA-N
InChI
InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1
Canonical SMILES
CCC1CN2CCc3cc(O)c(OC)cc3C2CC1CC1(O)NCCc2cc(O)c(OC)cc21
Isomeric SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)O)OC)O)OC)O

Synonyms

  • 7',11-Dimethoxyemetan-1',6',10-triol
  • (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol
  • (1S)-1-(((2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol

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
468.59 g/molcalc.
Exact mass
468.2624 Dacalc.
LogP (octanol/water)
3.44calc.
Topological polar surface area
94.42 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
5calc.
Heavy atoms
34calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.56calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

5 rings, 25 atoms.

47 other chemicals share this scaffold

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.

Klugine suppliers

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Klugine price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • antiinfective agent
  • antileishmanial agent
  • antimicrobial agent
  • antimicrobial drug
  • antiparasitic agent
  • antiplasmodial drug
  • antiprotozoal drug
  • metabolite
  • pharmaceutical

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 Klugine is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Klugine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Klugine, based on the data on this page

What is Klugine?

Klugine is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities.

What is the CAS number of Klugine?

The CAS registry number of Klugine is 586960-48-7.

What is the molecular formula and weight of Klugine?

The molecular formula of Klugine is C27H36N2O5 and its molar mass is 468.59 g/mol.

What is Klugine used for?

Known uses and roles of Klugine include antiinfective agent, antileishmanial agent, antimicrobial agent, antimicrobial drug, antiparasitic agent and 4 more.

Is Klugine hazardous?

No GHS hazard classification for Klugine is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Klugine?

Klugine is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Klugine?

Post a free request on CompoundList and suppliers of Klugine will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Klugine?

Suppliers quote Klugine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Klugine

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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