Summary

IMPPAT Phytochemical identifier: IMPHY002460

Phytochemical name: (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide

Synonymous chemical names:
cannabisin b

External chemical identifiers:
CID:101631692, ZINC:ZINC000085881446

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m1/s1

InChIKey:
XENYXHLAFMZULS-ROJLCIKYSA-N

DeepSMILES:
Occcccc6))CCNC=O)C=CcccO)ccc6[C@H][C@@H]%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.676

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Chemical structure download