Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010643

Phytochemical name: Epimagnolin

Synonymous chemical names:
epimagnolin, Epimagnolin

External chemical identifiers:
CID:CID_13889713

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22-/m0/s1

InChIKey:
MFIHSKBTNZNJIK-FRMGNDQPSA-N

DeepSMILES:
COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@H]5cccOC))ccc6)OC)))OC

Functional groups:
cOC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.776

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Chemical structure download