Summary

IMPPAT Phytochemical identifier: IMPHY002202

Phytochemical name: Catharosine

Synonymous chemical names:
catharosine

External chemical identifiers:
CID:101686461

---

Chemical structure information

SMILES:
COC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3

InChI:
InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1

InChIKey:
HVBGZKVTJLINJW-RLFCDOPRSA-N

DeepSMILES:
COC=O)[C@@]O)[C@H]O)[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6))))))))CC5

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 2.241

---

Chemical structure download