Summary

IMPPAT Phytochemical identifier: IMPHY001420

Phytochemical name: 3,4,5,6-Tetradehydroyohimbine

Synonymous chemical names:
3,4,5,6-tetradehydroyohimbine

External chemical identifiers:
CID:15287521

---

Chemical structure information

SMILES:
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1Cc1n(C2)ccc2-c1nc1c2cccc1

InChI:
InChI=1S/C21H22N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,8-9,12,15,18-19,24H,6-7,10-11H2,1H3/t12-,15-,18-,19+/m0/s1

InChIKey:
UWMTZXSCMQAECK-RMBDZISWSA-N

DeepSMILES:
COC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6CcnC6)ccc-c6ncc5cccc6

Functional groups:
CO, COC(C)=O, cn(c)C, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3ccn4c(c-3nc2c1)CC1CCCCC1C4

Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 0.778

---

Chemical structure download