Summary

IMPPAT Phytochemical identifier: IMPHY008768

Phytochemical name: Pretazettine

Synonymous chemical names:
pretazettine

External chemical identifiers:
CID:73360, ChEMBL:CHEMBL518912, ChEBI:8402, ZINC:ZINC000053271495

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Chemical structure information

SMILES:
CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)O

InChI:
InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1

InChIKey:
KLJOYDMUWKSYBP-YNBLHMCPSA-N

DeepSMILES:
CO[C@@H]C=C[C@][C@H]C6)NC)C[C@@H]5O[C@H]cc9ccOCOc5c9)))))))))O

Functional groups:
CC=CC, CN(C)C, COC, c1cOCO1, c[C@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23c4cc5c(cc4COC2CNC3CC1)OCO5

Scaffold Graph/Node level:
C1CCC23C(C1)NCC2OCC1CC2OCOC2CC13

Scaffold Graph level:
C1CC2CC3CCC4CCC5CCCCC54C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Tazettine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.5

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Chemical structure download