Summary

IMPPAT Phytochemical identifier: IMPHY011833

Phytochemical name: Chanoclavine

Synonymous chemical names:
chanoclavin-i, chanoclavine, chanoclavines i

External chemical identifiers:
CID:5281381, ChEBI:3576, FDASRS:32X6F73RE2

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Chemical structure information

SMILES:
CN[C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)C)ccc3

InChI:
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1

InChIKey:
SAHHMCVYMGARBT-HEESEWQSSA-N

DeepSMILES:
CN[C@@H]Ccc[nH]cc5c[C@H]9/C=C/CO))C))))ccc6

Functional groups:
C/C(C)=C/C, CNC, CO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c[nH]c3c1)CCC2

Scaffold Graph/Node level:
C1CC2CCCC3NCC(C1)C23

Scaffold Graph level:
C1CC2CCCC3CCC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ergoline and derivatives

ClassyFire Subclass: Clavines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.379

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Chemical structure download