Summary

IMPPAT Phytochemical identifier: IMPHY001270

Phytochemical name: Hamayne

Synonymous chemical names:
hamayne

External chemical identifiers:
CID:443670, ChEMBL:CHEMBL3916492, ChEBI:31667, ZINC:ZINC000004102370

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Chemical structure information

SMILES:
O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1

InChI:
InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1

InChIKey:
KWAOMPWGIIXDPH-MVWHLILJSA-N

DeepSMILES:
O[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9

Functional groups:
CC=CC, CN(C)C, CO, c1cOCO1

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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

NP-Likeness score: 2.446

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Chemical structure download