Summary

IMPPAT Phytochemical identifier: IMPHY005138

Phytochemical name: 21beta-O,22alpha-O-Diangeloylbarringtogenol C

Synonymous chemical names:
21,22-diangeloyl-barringtogenol-c

External chemical identifiers:
CID:21636448, ChEMBL:CHEMBL1094676, ZINC:ZINC000049793251

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Chemical structure information

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

InChI:
InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1

InChIKey:
UWVCGANXBDMPOF-MUGRVRNSSA-N

DeepSMILES:
C/C=CC=O)O[C@H][C@H]OC=O)/C=CC))/C))))CC)C)C[C@@H][C@@]6CO))[C@H]O)C[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, 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: 2.998

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Chemical structure download