Summary

IMPPAT Phytochemical identifier: IMPHY002296

Phytochemical name: (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) (E)-2-methylbut-2-enoate

Synonymous chemical names:
vaginatin

External chemical identifiers:
CID:101289771

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1C=C(C)CCC2(C1(C)C(=O)CC2C(C)C)O)C

InChI:
InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7+

InChIKey:
IVSKJBHOJBAMEK-VGOFMYFVSA-N

DeepSMILES:
C/C=C/C=O)OCC=CC)CCCC7C)C=O)CC5CC)C))))))O)))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC=CCC12

Scaffold Graph/Node level:
OC1CCC2CCCCCC12

Scaffold Graph level:
CC1CCC2CCCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Daucane sesquiterpenoids

NP-Likeness score: 2.868

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Chemical structure download