Summary

IMPPAT Phytochemical identifier: IMPHY001895

Phytochemical name: 3-Epi-corosolic acid

Synonymous chemical names:
3-epi-corosolic acid

External chemical identifiers:
CID:122383453

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C(=O)O

InChI:
InChI=1S/C30H48O5/c1-17-8-12-29(24(33)34)15-14-28(7)27(6)11-9-20-25(3,4)23(32)19(31)16-26(20,5)21(27)10-13-30(28,35)22(29)18(17)2/h10,13,17-23,31-32,35H,8-9,11-12,14-16H2,1-7H3,(H,33,34)/t17-,18+,19-,20+,21-,22-,23-,26+,27-,28+,29+,30+/m1/s1

InChIKey:
WOASFRNVXWEAHY-HTSQZFSQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.266

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Chemical structure download