Summary

IMPPAT Phytochemical identifier: IMPHY005696

Phytochemical name: Conessidine

Synonymous chemical names:
conessidine

External chemical identifiers:
CID:22214027, ChEMBL:CHEMBL2262847, ZINC:ZINC000118921504

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Chemical structure information

SMILES:
CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C

InChI:
InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1

InChIKey:
CHMBCKMSXBNZSX-QLPKIABKSA-N

DeepSMILES:
CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123

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: Organoheterocyclic compounds

ClassyFire Class: Pyrrolines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Pregnane steroids, Steroidal alkaloids

NP-Likeness score: 2.691

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Chemical structure download