Summary

IMPPAT Phytochemical identifier: IMPHY004930

Phytochemical name: 5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Synonymous chemical names:
julibrogenin a

External chemical identifiers:
CID:5318727

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Chemical structure information

SMILES:
OC/C(=C/CCC(C=C)(OC)C)/C(=O)OC1CC2(C(=O)O)C(O)CC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)O)C2CC1(C)C)C

InChI:
InChI=1S/C41H64O8/c1-11-37(6,48-10)18-12-13-25(24-42)33(45)49-32-23-41(34(46)47)27(21-35(32,2)3)26-14-15-29-38(7)19-17-30(43)36(4,5)28(38)16-20-39(29,8)40(26,9)22-31(41)44/h11,13-14,27-32,42-44H,1,12,15-24H2,2-10H3,(H,46,47)/b25-13-

InChIKey:
ABUHNUYXXJPKKG-MXAYSNPKSA-N

DeepSMILES:
OC/C=C/CCCC=C))OC))C)))))/C=O)OCCCC=O)O))CO)CCC=CCCC6C)CCCC6C)CCCC6C)C))O))))))))))))C6CC%10C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 3.34

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Chemical structure download