Summary

IMPPAT Phytochemical identifier: IMPHY000665

Phytochemical name: Rosicine

Synonymous chemical names:
rosicine

Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c(C42[C@@H]2[C@H](C1)[C@@H]1O[C@@H]1CN2CC4)cccc3

InChI:
InChI=1S/C19H20N2O3/c1-23-18(22)11-8-10-15-14(24-15)9-21-7-6-19(17(10)21)12-4-2-3-5-13(12)20-16(11)19/h2-5,10,14-15,17,20H,6-9H2,1H3/t10-,14-,15+,17+,19?/m1/s1

InChIKey:
YTUCJPLHEFJMQN-KVSAPGQISA-N

DeepSMILES:
COC=O)C=CNccC5[C@@H][C@H]C9)[C@@H]O[C@@H]3CN7CC%10))))))))))cccc6

Functional groups:
CN(C)C, C[C@H]1O[C@H]1C, cNC(C)=C(C)C(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.643

---

Chemical structure download