Summary

IMPPAT Phytochemical identifier: IMPHY001098

Phytochemical name: Tribulusamide B

Synonymous chemical names:
tribulusamide b, tribulusamides b

External chemical identifiers:
CID:10394345, ZINC:ZINC000085541166

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@H]([C@H]2C(=O)NCC(=O)c1ccc(cc1)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/b14-5+/t33-,34-/m0/s1

InChIKey:
XVJJOSGFWYDEBL-HLCHFAOESA-N

DeepSMILES:
COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@H][C@H]5C=O)NCC=O)cccccc6))O))))))))))cccccc6)OC)))O

Functional groups:
CNC(C)=O, c/C=C/C(=O)NC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc2c(c1)C(C(=O)NCC(=O)c1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCC(O)C3CCCCC3)C2C1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCC(C)C3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.582

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Chemical structure download