Summary

IMPPAT Phytochemical identifier: IMPHY006612

Phytochemical name: Corosolic acid

Synonymous chemical names:
2-alpha-hydroxy ursolic acid, 2-alpha-oh-ursolic acid, 2-hydroxyursolic-acid, 2alpha-hydroxyursolic acid, 2alpha-hydroxyursolic-acid, 2α-hydroxyursolic acid, corosolic acid, corsolic acid, ursolic acid,2alpha-hydroxy

External chemical identifiers:
CID:6918774, ChEMBL:CHEMBL391533, ChEBI:67895, ZINC:ZINC000008829484, FDASRS:AMX2I57A98, SureChEMBL:SCHEMBL335528, MolPort-020-005-953

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[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/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

InChIKey:
HFGSQOYIOKBQOW-ZSDYHTTISA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[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=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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.264

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Chemical structure download