Summary

IMPPAT Phytochemical identifier: IMPHY012934

Phytochemical name: [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate

Synonymous chemical names:
ajugacumbin b

External chemical identifiers:
CID:6442458

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC[C@@]12[C@@H](O)C[C@H]([C@]([C@H]1CCCC12CO1)(C)CCC1=CC(=O)OC1)C)C

InChI:
InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1

InChIKey:
OPIBUIPAAPHGEN-ZRBKXSIYSA-N

DeepSMILES:
C/C=C/C=O)OC[C@@][C@@H]O)C[C@H][C@][C@H]6CCCC%10CO3)))))))C)CCC=CC=O)OC5))))))))C))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC1(C)CO1, CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCCC3C2CCCC32CO2)CO1

Scaffold Graph level:
CC1CCC(CCC2CCCC3C2CCCC32CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.678

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Chemical structure download