Summary

IMPPAT Phytochemical identifier: IMPHY011337

Phytochemical name: 3-Benzofurancarboxamide, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-5-((1E)-3-((2-(4-hydroxyphenyl)ethyl)amino)-3-oxo-1-propenyl)-7-methoxy-, (2R,3R)-rel-

Synonymous chemical names:
grossamide

External chemical identifiers:
CID:101262727, ZINC:ZINC000085826837, FDASRS:63RFK5Z1GK

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1

InChIKey:
DROXVBRNXCRUHP-XALRPAEYSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCCC3CCCCC3)C2C1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)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: 0.651

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Chemical structure download