Summary

IMPPAT Phytochemical identifier: IMPHY003714

Phytochemical name: Epipinoresinol

Synonymous chemical names:
epipinoresinol

External chemical identifiers:
CID:637584, ChEMBL:CHEMBL487611, ChEBI:132821, ZINC:ZINC000012153081, FDASRS:6YKG9JJC1S, SureChEMBL:SCHEMBL10019016, MolPort-039-338-792

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1

InChIKey:
HGXBRUKMWQGOIE-WZBLMQSHSA-N

DeepSMILES:
COcccccc6O))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O

Functional groups:
COC, cO, 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: 0.997

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Chemical structure download