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Screening compounds

Orbiculin E

Also known as 1beta,2beta-diacetoxy-9alpha-benzoyloxy-6alpha-(3-furoyloxy)-dihydro-beta-agarofuran, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl furan-3-carboxylate

CAS 227450-69-3Formula C31H36O10Molar mass 568.62 g/mol
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Orbiculin E chemical structure, C31H36O10, CAS 227450-69-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
227450-69-3
Formula
C31H36O10
Molar mass
568.62 g/mol
HS code
293299
Category
Screening compounds

What is Orbiculin E?

Plain description, key identifiers and synonyms

Orbiculin E is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-B activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an organic heterotricyclic compound, a bridged compound, a benzoate ester, a cyclic ether, an acetate ester and a dihydroagarofuran sesquiterpenoid. It is functionally related to a 3-furoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
CAS number
227450-69-3
Molecular formula
C31H36O10
InChIKey
GAOKKLOHOKIMQT-KBAKPPLISA-N
InChI
InChI=1S/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1
Canonical SMILES
CC(=O)OC1CC(C)C23OC(C)(C)C(CC(OC(=O)c4ccccc4)C2(C)C1OC(C)=O)C3OC(=O)c1ccoc1
Isomeric SMILES
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C

Synonyms

  • 1beta,2beta-diacetoxy-9alpha-benzoyloxy-6alpha-(3-furoyloxy)-dihydro-beta-agarofuran
  • (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoate
  • (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl furan-3-carboxylate
  • [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
  • ((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-12-yl) furan-3-carboxylate
  • (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodec-12-yl 3-furoate
  • (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodec-12-yl 3-furoic acid
  • (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoic acid
  • 1b,2b-Diacetoxy-9a-benzoyloxy-6a-(3-furoyloxy)-dihydro-b-agarofuran

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
568.62 g/molcalc.
Exact mass
568.2308 Dacalc.
LogP (octanol/water)
4.51calc.
Topological polar surface area
127.6 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
6calc.
Heavy atoms
41calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.55calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Passes (1 violation)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, O=C(OC1CC2COC3(CCCCC13)C2OC(=O)c1ccoc1)c1ccccc1

O=C(OC1CC2COC3(CCCCC13)C2OC(=O)c1ccoc1)c1ccccc1

5 rings, 29 atoms.

No other chemical in our database has 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.

Orbiculin E suppliers

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Orbiculin E 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

  • NF-kappaB inhibitor
  • antineoplastic agent
  • 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 Orbiculin E is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Orbiculin E, based on the data on this page

What is Orbiculin E?

Orbiculin E is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha).

What is the CAS number of Orbiculin E?

The CAS registry number of Orbiculin E is 227450-69-3.

What is the molecular formula and weight of Orbiculin E?

The molecular formula of Orbiculin E is C31H36O10 and its molar mass is 568.62 g/mol.

What is Orbiculin E used for?

Known uses and roles of Orbiculin E include cooling agents in flavors and fragrances, building blocks in research and laboratory, screening compounds in research and laboratory, nf-kappab inhibitor, antineoplastic agent and 2 more.

Is Orbiculin E hazardous?

No GHS hazard classification for Orbiculin E 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 Orbiculin E?

Orbiculin E is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orbiculin E?

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What is the price of Orbiculin E?

Suppliers quote Orbiculin E 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 Orbiculin E

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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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