Summary

IMPPAT Phytochemical identifier: IMPHY001329

Phytochemical name: Cathenamine

Synonymous chemical names:
20,21-didehydroajmalicine, cathenamine

External chemical identifiers:
CID:443361, ChEBI:3472, SureChEMBL:SCHEMBL23675909

---

Chemical structure information

SMILES:
COC(=O)C1=CO[C@H](C2=CN3[C@@H](C[C@H]12)c1[nH]c2c(c1CC3)cccc2)C

InChI:
InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1

InChIKey:
BXTHVTLKWJZGAA-ODYMNIRHSA-N

DeepSMILES:
COC=O)C=CO[C@H]C=CN[C@@H]C[C@H]%106))c[nH]ccc5CC9)))cccc6))))))))))))C

Functional groups:
CN(C)C=C(C)C, COC(=O)C(C)=COC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3C=C2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Yohimbine-like alkaloids

NP-Likeness score: 1.172

---

Chemical structure download