Summary

IMPPAT Phytochemical identifier: IMPHY002197

Phytochemical name: Rubusic acid

Synonymous chemical names:
rubusic acid

External chemical identifiers:
CID:101297651

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@]1(C)CC[C@@]4([C@H](C1=CC3)CC(CC4)(C)C)C(=O)O)(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1

InChIKey:
URLUTFGAMDECHO-JUCHRSKOSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@][C@@H][C@]6C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C=O)O))))))))C)CC[C@@H]C6C)C))O

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

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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: Oleanane triterpenoids

NP-Likeness score: 3.181

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Chemical structure download