Summary

IMPPAT Phytochemical identifier: IMPHY010984

Phytochemical name: A1-Barrigenol

Synonymous chemical names:
a1-barrigenol, barrigenol a1, barrigenols-a1

External chemical identifiers:
CID:12299984, ChEMBL:CHEMBL518227, ZINC:ZINC000042875955

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Chemical structure information

SMILES:
OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C

InChI:
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1

InChIKey:
MBKUYULYIBPFSF-OJSXYETASA-N

DeepSMILES:
OC[C@][C@@H]O)CCC[C@H]6C=CC[C@H][C@@][C@@]6[C@H][C@H]%14O))O))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C

Functional groups:
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: 3.236

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Chemical structure download