Summary

IMPPAT Phytochemical identifier: IMPHY012961

Phytochemical name: Conanine

Synonymous chemical names:
conanine

External chemical identifiers:
CID:6857491, ChEBI:35655

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Chemical structure information

SMILES:
CN1C[C@]23[C@@H]([C@@H]1C)CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)CCCCC2CC1

InChI:
InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1

InChIKey:
ICKQFGPZAUSMPE-PFKVMXGZSA-N

DeepSMILES:
CNC[C@@][C@@H][C@@H]5C))CC[C@H]5[C@H][C@H]CC9))[C@@]C)CCCCC6CC%10

Functional groups:
CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13

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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: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Pregnane steroids, Steroidal alkaloids

NP-Likeness score: 2.467

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Chemical structure download