Summary

IMPPAT Phytochemical identifier: IMPHY003220

Phytochemical name: (-)-Neoarctin B

Synonymous chemical names:
neoarctin b

External chemical identifiers:
CID:3083466, ZINC:ZINC000085530965, FDASRS:224E4X4191, MolPort-047-581-949

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Chemical structure information

SMILES:
COc1cc(ccc1c1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)O)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1

InChIKey:
TYEFCPJCPSRVMT-DSOCELCXSA-N

DeepSMILES:
COcccccc6cccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O)))))))))))))))))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O

Functional groups:
COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc(-c3ccc(CC4COC(=O)C4Cc4ccccc4)cc3)cc2)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC(C3CCC(CC4COC(O)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC(C3CCC(CC4CCC(C)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 0.713

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Chemical structure download