Summary

IMPPAT Phytochemical identifier: IMPHY004954

Phytochemical name: (11aR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic ac

Synonymous chemical names:
3-o-cis-p-coumaroylalphitolic acid

External chemical identifiers:
CID:5316118

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Chemical structure information

SMILES:
O=C(OC1C(O)C[C@]2(C(C1(C)C)CCC1(C2CCC2(C1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C)C)/C=Cc1ccc(cc1)O

InChI:
InChI=1S/C40H56O6/c1-24(2)27-15-20-40(34(44)45)22-21-39(8)37(6)18-16-29-35(3,4)33(46-31(43)14-11-25-9-12-26(41)13-10-25)28(42)23-36(29,5)30(37)17-19-38(39,7)32(27)40/h9-14,27-30,32-33,41-42H,1,15-23H2,2-8H3,(H,44,45)/b14-11-/t27?,28?,29?,30?,32?,33?,36-,37?,38?,39?,40?/m0/s1

InChIKey:
RNFUOEDBPUVMOC-FDLIQPMOSA-N

DeepSMILES:
O=COCCO)C[C@]CC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C=O)O))))))C)))))C)))))C))))))/C=Ccccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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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: Lupane triterpenoids

NP-Likeness score: 2.586

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Chemical structure download