Summary

IMPPAT Phytochemical identifier: IMPHY001331

Phytochemical name: Echitovenine

Synonymous chemical names:
echitovenine

External chemical identifiers:
CID:443402, ChEBI:4752

---

Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)C(OC(=O)C)C)cccc3

InChI:
InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1

InChIKey:
UELNVPGLHDEZFM-PKQGEJGHSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))COC=O)C)))C)))))cccc6

Functional groups:
CN(C)C, COC(C)=O, cNC(C)=C(C)C(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23

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: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.589

---

Chemical structure download