Summary

IMPPAT Phytochemical identifier: IMPHY001003

Phytochemical name: Neoarctin A

Synonymous chemical names:
neoarctin a

External chemical identifiers:
CID:46173974, ChEBI:81271

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Chemical structure information

SMILES:
COc1cc(ccc1Oc1ccc(cc1OC)CC1C(=O)OCC1Cc1cc(OC)c(c(c1)OC)O)CC1C(=O)OCC1Cc1ccc(c(c1)OC)OC

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

InChIKey:
UZWZHUIBKPSRGH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6Occcccc6OC))))CCC=O)OCC5CcccOC))ccc6)OC)))O))))))))))))))))))))CCC=O)OCC5Ccccccc6)OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc(Oc2ccc(CC3C(=O)OCC3Cc3ccccc3)cc2)cc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCC(CC3C(CC4CCCCC4)COC3O)CC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCC(CC3C(C)CCC3CC3CCCCC3)CC2)CC1

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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, Neolignans

NP-Likeness score: 0.663

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Chemical structure download