Summary

IMPPAT Phytochemical identifier: IMPHY003219

Phytochemical name: Hypoepistephanine

Synonymous chemical names:
hypoepistephanine

External chemical identifiers:
CID:282017, ChEMBL:CHEMBL502779

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Chemical structure information

SMILES:
COc1cc2CCN(C3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C

InChI:
InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3

InChIKey:
FKHCVUFZOFEROS-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCc6cc%10OccC=NCCc6ccc%10OC)))OC))))))))CccccOcccC%18)ccc6O))))))))cc6)))))))))))))))C

Functional groups:
CN(C)C, cC(C)=NC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 2.088

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Chemical structure download