Summary

IMPPAT Phytochemical identifier: IMPHY002388

Phytochemical name: Epistephamiersine

Synonymous chemical names:
epistephamiersine

Chemical structure information

SMILES:
CO[C@H]1C(=O)C[C@@]23[C@@]4([C@@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2

InChI:
InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21-/m0/s1

InChIKey:
UTTZNWQGZHNUIG-JMMIECQRSA-N

DeepSMILES:
CO[C@H]C=O)C[C@][C@@][C@@]6OC))O[C@@H]C5)cc7cOC))ccc6))OC)))))))))NC)CC5

Functional groups:
CC(C)=O, CN(C)C, COC, CO[C@@](C)(C)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OC3CC24NCCC4(C1)c1ccccc13

Scaffold Graph/Node level:
OC1CC2OC3CC24NCCC4(C1)C1CCCCC31

Scaffold Graph level:
CC1CC2CC3CC24CCCC4(C1)C1CCCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.642

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Chemical structure download