Summary

IMPPAT Phytochemical identifier: IMPHY007753

Phytochemical name: Carinatine

Synonymous chemical names:
carinatine

External chemical identifiers:
CID:441591, ChEBI:3418

---

Chemical structure information

SMILES:
OC[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc(O)c(cc1C3)OC

InChI:
InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1

InChIKey:
TZJUAPRPYXCUDU-GLZXHMCRSA-N

DeepSMILES:
OC[C@H]C=CCCN[C@H]5[C@@H][C@@H]9O))cccO)ccc6C%10)))OC

Functional groups:
CC(C)=CC, CN(C)C, CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCN3Cc4ccccc4C(CC1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)CN1CCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 2.366

---

Chemical structure download