Summary

IMPPAT Phytochemical identifier: IMPHY002440

Phytochemical name: Cathafoline

Synonymous chemical names:
cathafoline

External chemical identifiers:
CID:101548614, ZINC:ZINC000238740564

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H]4[C@@]1(CCN3C/C/2=C/C)c1ccccc1N4

InChI:
InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-18,21H,8-11H2,1-2H3/b12-3-/t13?,16-,17-,18-,20?/m0/s1

InChIKey:
UBWVEGSADBOAEC-TZZZHGQUSA-N

DeepSMILES:
COC=O)[C@@H][C@H]C[C@H][C@H][C@@]6CCN6C/C/%10=C/C)))))))cccccc6N9

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CC2C3Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CC2C3NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CC2C3CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Strychnos type

NP-Likeness score: 1.917

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Chemical structure download