Summary

IMPPAT Phytochemical identifier: IMPHY014653

Phytochemical name: Conessine dihydrate

Synonymous chemical names:
conessine dihydrate

External chemical identifiers:
CID:129829646

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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)C)C1)C)C.O.O

InChI:
InChI=1S/C24H40N2.2H2O/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5;;/h6,16,18-22H,7-15H2,1-5H3;2*1H2/t16-,18-,19+,20+,21-,22-,23-,24-;;/m0../s1

InChIKey:
LUYINIQBUIGWIG-VEOCRSHVSA-N

DeepSMILES:
CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C.O.O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1

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: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.192

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Chemical structure download