Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009771

Phytochemical name: Conessine

Synonymous chemical names:
conessine

External chemical identifiers:
CID:CID_441082, ChEMBL:CHEMBL191703, ChEBI:CHEBI:27965, ZINC:ZINC000004097188, FDASRS:EZ38J9BBDF, SureChEMBL:SCHEMBL791146, MolPort-004-955-852

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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

InChI:
InChI=1S/C24H40N2/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/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1

InChIKey:
GPLGAQQQNWMVMM-MYAJQUOBSA-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

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

Link to spectral information:
MSBNK-NaToxAq-NA001596, MSBNK-NaToxAq-NA001597, MSBNK-NaToxAq-NA001598, MSBNK-NaToxAq-NA001718, MSBNK-NaToxAq-NA001760, MSBNK-NaToxAq-NA001761, MSBNK-NaToxAq-NA001762, MSBNK-NaToxAq-NA001595, MSBNK-NaToxAq-NA001763, MSBNK-NaToxAq-NA001839, MSBNK-NaToxAq-NA001840, MSBNK-NaToxAq-NA001841, MSBNK-NaToxAq-NA001842, MSBNK-NaToxAq-NA001961, MSBNK-NaToxAq-NA001957, MSBNK-NaToxAq-NA001958, MSBNK-NaToxAq-NA001959, MSBNK-NaToxAq-NA001960, MSBNK-NaToxAq-NA002073, MSBNK-NaToxAq-NA002074, MSBNK-NaToxAq-NA002075, MSBNK-NaToxAq-NA002076, MSBNK-NaToxAq-NA002077, MSBNK-Washington_State_Univ-BML80970, MSBNK-Washington_State_Univ-BML80972, MSBNK-NaToxAq-NA001594, MSBNK-NaToxAq-NA001843, MSBNK-NaToxAq-NA001463, MSBNK-NaToxAq-NA001207, MSBNK-NaToxAq-NA001461, MSBNK-NaToxAq-NA000826, MSBNK-NaToxAq-NA000827, MSBNK-NaToxAq-NA000828, MSBNK-NaToxAq-NA000829, MSBNK-NaToxAq-NA000951, MSBNK-NaToxAq-NA000952, MSBNK-NaToxAq-NA000953, MSBNK-NaToxAq-NA000954, MSBNK-NaToxAq-NA000955, MSBNK-NaToxAq-NA001080, MSBNK-NaToxAq-NA001081, MSBNK-NaToxAq-NA001082, MSBNK-NaToxAq-NA001083, MSBNK-NaToxAq-NA000830, MSBNK-NaToxAq-NA001462, MSBNK-NaToxAq-NA001208, MSBNK-NaToxAq-NA001209, MSBNK-NaToxAq-NA001210, MSBNK-NaToxAq-NA001211, MSBNK-NaToxAq-NA001334, MSBNK-NaToxAq-NA001335, MSBNK-NaToxAq-NA001336, MSBNK-NaToxAq-NA001084, MSBNK-NaToxAq-NA001337, MSBNK-NaToxAq-NA001338, MSBNK-NaToxAq-NA001459, MSBNK-NaToxAq-NA001460

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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: 2.36

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Chemical structure download