Summary

IMPPAT Phytochemical identifier: IMPHY000228

Phytochemical name: Solaquidine

Synonymous chemical names:
solaquitidine

External chemical identifiers:
CID:101967110

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Chemical structure information

SMILES:
COC1(OC)CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C1CCC(CN1)C)C)C)C

InChI:
InChI=1S/C29H51NO2/c1-19-7-12-26(30-18-19)20(2)23-10-11-24-22-9-8-21-17-29(31-5,32-6)16-15-27(21,3)25(22)13-14-28(23,24)4/h19-26,30H,7-18H2,1-6H3/t19?,20-,21?,22-,23+,24-,25-,26?,27-,28+/m0/s1

InChIKey:
DBJXVOKDPYNCEC-CFMOPBSISA-N

DeepSMILES:
COCOC))CC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCCN6))C)))))C))))))C)))))))))C

Functional groups:
CNC, COC(C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

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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: 2.408

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Chemical structure download