Summary

IMPPAT Phytochemical identifier: IMPHY013075

Phytochemical name: Beta-Peltoboykinolic Acid

Synonymous chemical names:
beta-peltoboykinolic acid

External chemical identifiers:
CID:12016584, ChEMBL:CHEMBL559587, ZINC:ZINC000036088471, MolPort-046-153-751

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1

InChIKey:
QGOSJBZFTWGWDU-GSXZFILMSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6CCC)C)CC6)))))C))))C=O)O)))))))C)))))C

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: 3.102

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Chemical structure download