Summary

IMPPAT Phytochemical identifier: IMPHY002755

Phytochemical name: Columbianine

Synonymous chemical names:
columbianine

External chemical identifiers:
CID:101457306, ZINC:ZINC000255272914

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Chemical structure information

SMILES:
CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O

InChI:
InChI=1S/C22H35NO5/c1-3-23-9-20(10-24)5-4-16(25)22-12-6-11-14(28-2)8-21(27,17(12)18(11)26)13(19(22)23)7-15(20)22/h11-19,24-27H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1

InChIKey:
VGMSYPBIRZMVCJ-JEJCSOMWSA-N

DeepSMILES:
CCNC[C@]CO))CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))))O

Functional groups:
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: 3.73

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Chemical structure download