Summary

IMPPAT Phytochemical identifier: IMPHY012511

Phytochemical name: Substance B

Synonymous chemical names:
substance b

External chemical identifiers:
CID:433154

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Chemical structure information

SMILES:
O=COC1C(OC(=O)C(C(CC)C)O)C2(C)C(CC3C2(C(=C)C1C1(C)C(OC(=O)C)CC(=O)OC2(C1CC(=O)OC2)C)O3)c1ccoc1

InChI:
InChI=1S/C35H44O13/c1-8-17(2)28(40)31(41)46-30-29(44-16-36)27(18(3)35-24(47-35)11-21(34(30,35)7)20-9-10-42-14-20)33(6)22-12-25(38)43-15-32(22,5)48-26(39)13-23(33)45-19(4)37/h9-10,14,16-17,21-24,27-30,40H,3,8,11-13,15H2,1-2,4-7H3

InChIKey:
OMOVVBIIQSXZSZ-UHFFFAOYSA-N

DeepSMILES:
O=COCCOC=O)CCCC))C))O))))CC)CCCC5C=C)C9CC)COC=O)C)))CC=O)OCC7CC=O)OC6)))))C)))))))))O3))))cccoc5

Functional groups:
C=C(C)C1(C)OC1C, CO, COC(C)=O, COC=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C(c3ccoc3)CC3OC132

Scaffold Graph/Node level:
CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC3OC312

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)C2CC(C)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.246

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Chemical structure download