Summary

IMPPAT Phytochemical identifier: IMPHY000917

Phytochemical name: Hippeastrine

Synonymous chemical names:
hippeastrine

External chemical identifiers:
CID:441594, ChEMBL:CHEMBL457606, ChEBI:5724, ZINC:ZINC000053276060, SureChEMBL:SCHEMBL4278126

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Chemical structure information

SMILES:
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O

InChI:
InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1

InChIKey:
DGQPIOQRPAGNGB-DANNLKNASA-N

DeepSMILES:
CNCCC=C[C@@H][C@@H][C@H][C@H]96)cccOCOc5cc9C=O)O%13)))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC=C3CCNC3C2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.275

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Chemical structure download