Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001295

Phytochemical name: Theasapogenol B

Synonymous chemical names:
barringtogenol c, r2-barrigenol(barringtogenol c), theasapogenol b

External chemical identifiers:
CID:CID_185465, ChEMBL:CHEMBL487606, ChEBI:CHEBI:2994, ZINC:ZINC000008234233, FDASRS:EXS7QH1WV9, SureChEMBL:SCHEMBL1049164

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Chemical structure information

SMILES:
OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)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)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

InChIKey:
AYDKOFQQBHRXEW-AAUPIIFFSA-N

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

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

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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: 3.354

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Chemical structure download