Summary

IMPPAT Phytochemical identifier: IMPHY010142

Phytochemical name: Hemanthidine

Synonymous chemical names:
haemanthidinc, haemanthidine, pancratine

External chemical identifiers:
CID:3002914, ChEMBL:CHEMBL465820, ZINC:ZINC000004102385, FDASRS:6DB9318OGJ

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Chemical structure information

SMILES:
CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)[C@H](c1c3cc2OCOc2c1)O

InChI:
InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16+,17+/m1/s1

InChIKey:
ZSTPNQLNQBRLQF-UAQFGPKRSA-N

DeepSMILES:
CO[C@@H]C=C[C@][C@H]C6)NC[C@@H]5O)))[C@H]cc6ccOCOc5c9)))))))))O

Functional groups:
CC=CC, CO, COC, c1cOCO1, c[C@H](O)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.64

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Chemical structure download