Summary

IMPPAT Phytochemical identifier: IMPHY010993

Phytochemical name: Pancratistatin

Synonymous chemical names:
pancratistatin, pancratistatine

External chemical identifiers:
CID:441597, ChEMBL:CHEMBL419335, ChEBI:7906, ZINC:ZINC000004097654, SureChEMBL:SCHEMBL93612

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1O

InChI:
InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1

InChIKey:
VREZDOWOLGNDPW-ALTGWBOUSA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@H]O)[C@H][C@H][C@@H]6O))NC=O)cc6ccOCOc5c9O

Functional groups:
CO, c1cOCO1, cC(=O)NC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC2CCCCC2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1NC2CCCCC2C2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.031

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Chemical structure download