Summary

IMPPAT Phytochemical identifier: IMPHY005015

Phytochemical name: Epistephanine

Synonymous chemical names:
epistephanine

External chemical identifiers:
CID:5317122, ChEMBL:CHEMBL2063775, ZINC:ZINC000070454481

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C

InChI:
InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m1/s1

InChIKey:
ZKHQJCUUEXSGCM-GDLZYMKVSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10OccC=NCCc6ccc%10OC)))OC))))))))CccccOcccC%18)ccc6OC)))))))))cc6)))))))))))))))C

Functional groups:
CN(C)C, cC(C)=NC, 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: 1.853

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Chemical structure download