Summary

IMPPAT Phytochemical identifier: IMPHY005341

Phytochemical name: Diarctigenin

Synonymous chemical names:
diarctigenin

External chemical identifiers:
CID:16215736, ZINC:ZINC000095099095, FDASRS:HC1O9LXQ32

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Chemical structure information

SMILES:
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)c1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)OC

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

InChIKey:
XYMRYKOVQDOJFH-VZNYXHRGSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))cccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1cccc(-c2cccc(CC3C(=O)OCC3Cc3ccccc3)c2)c1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCC(C2CCCC(CC3C(CC4CCCCC4)COC3O)C2)C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCC(C2CCCC(CC3C(C)CCC3CC3CCCCC3)C2)C1

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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: 0.748

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Chemical structure download