Summary

IMPPAT Phytochemical identifier: IMPHY000214

Phytochemical name: Bellericaside B

Synonymous chemical names:
bellericaside b

External chemical identifiers:
CID:102145922

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Chemical structure information

SMILES:
OC[C@H]1O[C@@](O)(C[C@@]2(CO)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(CC2)(C)C)C(=O)O)C)C)[C@@H](C(C1(O)O)(O)O)O

InChI:
InChI=1S/C36H58O14/c1-28(2)10-12-32(27(43)44)13-11-30(4)18(23(32)25(28)41)6-7-20-29(3)14-19(39)24(40)33(17-38,21(29)8-9-31(20,30)5)16-34(45)26(42)36(48,49)35(46,47)22(15-37)50-34/h6,19-26,37-42,45-49H,7-17H2,1-5H3,(H,43,44)/t19-,20-,21-,22-,23-,24+,25+,26+,29-,30-,31-,32+,33+,34+/m1/s1

InChIKey:
ASMBRLBWECLKRA-CQWLAWASSA-N

DeepSMILES:
OC[C@H]O[C@@]O)C[C@@]CO))[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C)))))))[C@@H]CC6O)O))O)O))O

Functional groups:
CC(=O)O, CC(O)(O)C(C)(O)O, CC=C(C)C, CO, C[C@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3C(CC4CCCCO4)CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)CC1

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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: 2.68

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Chemical structure download