Summary

IMPPAT Phytochemical identifier: IMPHY004099

Phytochemical name: Kurchessine

Synonymous chemical names:
alpha-kurchessine, kurchessine, kurchiphyllamine, kurchiphylline

External chemical identifiers:
CID:442979, ChEMBL:CHEMBL344384, ChEBI:6145, ZINC:ZINC000004098877, FDASRS:618227L15H, SureChEMBL:SCHEMBL2230965

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Chemical structure information

SMILES:
CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C

InChI:
InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1

InChIKey:
YTNIUPZRMQLHNV-XSIUSZODSA-N

DeepSMILES:
CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C))))))))C6))C)))))C

Functional groups:
CC=C(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Azasteroids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Pregnane steroids, Steroidal alkaloids

NP-Likeness score: 2.317

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Chemical structure download