Summary

IMPPAT Phytochemical identifier: IMPHY003881

Phytochemical name: Vittatine

Synonymous chemical names:
vittatine

External chemical identifiers:
CID:443693, ChEMBL:CHEMBL469648, ZINC:ZINC000004102401, SureChEMBL:SCHEMBL9688406

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Chemical structure information

SMILES:
O[C@@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1

InChI:
InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1

InChIKey:
RPAORVSEYNOMBR-RLCCDNCMSA-N

DeepSMILES:
O[C@@H]C=C[C@][C@H]C6)NCC5))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, Isoquinoline alkaloids

NP-Likeness score: 2.422

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Chemical structure download