Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000894

Phytochemical name: (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol

Synonymous chemical names:
columbidine

External chemical identifiers:
CID:CID_101995817, ZINC:ZINC000255218845

---

Chemical structure information

SMILES:
CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H]([C@@]24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(COC)CC[C@@H]4OC)C3)O

InChI:
InChI=1S/C26H43NO5/c1-6-27-13-24(14-29-3)9-8-20(31-5)26-16-10-15-18(30-4)12-25(32-7-2,21(16)22(15)28)17(23(26)27)11-19(24)26/h15-23,28H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m1/s1

InChIKey:
HVTHYGUXWWSVGZ-LTPKDCRKSA-N

DeepSMILES:
CCO[C@]C[C@H]OC))[C@@H][C@@H][C@H]6[C@H][C@@][C@H][C@@H]%10C[C@@H]5[C@@]CN7CC))))COC)))CC[C@@H]9OC)))))))))))C5)))O

Functional groups:
COC, CN(C)C, CO

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

---

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: 3.502

---

Chemical structure download