Summary

IMPPAT Phytochemical identifier: IMPHY010680

Phytochemical name: Condelphine

Synonymous chemical names:
condelphine

External chemical identifiers:
CID:5281268, ChEMBL:CHEMBL1242535

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O

InChI:
InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1

InChIKey:
ZEBMMHUDQRRILP-CQSPPALRSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6C[C@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O

Functional groups:
CC(=O)OC, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.71

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Chemical structure download