Summary

IMPPAT Phytochemical identifier: IMPHY012003

Phytochemical name: Betulinic acid

Synonymous chemical names:
betulic acid, betulic-acid, betulinic acid, betulinic acid, betulinic-acid, betulinicacid, betullinic acid, brtulinic acid

External chemical identifiers:
CID:64971, ChEMBL:CHEMBL269277, ChEBI:3087, ZINC:ZINC000004097714, FDASRS:4G6A18707N, SureChEMBL:SCHEMBL61767, MolPort-003-939-279

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Chemical structure information

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

InChI:
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

InChIKey:
QGJZLNKBHJESQX-FZFNOLFKSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: 3.072

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Chemical structure download