Summary

IMPPAT Phytochemical identifier: IMPHY012504

Phytochemical name: Flexinine

Synonymous chemical names:
flexinine

External chemical identifiers:
CID:398936, ChEMBL:CHEMBL1997786, ZINC:ZINC000006018156

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Chemical structure information

SMILES:
O[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2

InChI:
InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1

InChIKey:
WWSZBGJLESQTHB-DMHMKPBJSA-N

DeepSMILES:
O[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5

Functional groups:
CN(C)C, CO, C[C@H]1O[C@H]1C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13

Scaffold Graph/Node level:
C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45

Scaffold Graph level:
C1CC2CC3CC4CCC5(C4CCC4CC45)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: Isoquinoline alkaloids

NP-Likeness score: 2.545

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Chemical structure download