Summary

IMPPAT Phytochemical identifier: IMPHY000304

Phytochemical name: Kurchaline

Synonymous chemical names:
kurchaline

External chemical identifiers:
CID:102093814

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Chemical structure information

SMILES:
C/C=C/1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@H](C2)N(C)C

InChI:
InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h6-7,15,17-21,25-26H,8-13H2,1-5H3/b16-6+/t15-,17+,18+,19-,20-,21-,22-,23+/m1/s1

InChIKey:
LWZNDYKDUGVSBN-OWURWKMOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C1CCC1C3CCCCC3=CCC21

Scaffold Graph/Node level:
CC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C3CCCCC3CCC21

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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: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.781

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Chemical structure download