Summary

IMPPAT Phytochemical identifier: IMPHY002213

Phytochemical name: Caeruline

Synonymous chemical names:
caeruline

External chemical identifiers:
CID:101647997

---

Chemical structure information

SMILES:
CO[C@H]1C[C@H]2[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2[C@@H](OC(=O)C)[C@@H]1[C@@](CN4CC)(C)C=C[C@@H]3O)OC

InChI:
InChI=1S/C25H37NO5/c1-6-26-11-24(3)8-7-17(28)25-15-9-13-16(29-4)10-14(18(15)20(13)30-5)19(23(25)26)21(22(24)25)31-12(2)27/h7-8,13-23,28H,6,9-11H2,1-5H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-,23-,24+,25+/m1/s1

InChIKey:
HXNWYLMLUMDOCL-JNLINPFGSA-N

DeepSMILES:
CO[C@H]C[C@H][C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@@H]9[C@@H]OC=O)C)))[C@@H]5[C@@]CN7CC))))C)C=C[C@@H]9O)))))))))))))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CNC3C4CC2C3(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: 2.772

---

Chemical structure download