Summary

IMPPAT Phytochemical identifier: IMPHY003225

Phytochemical name: Echitovenidine

Synonymous chemical names:
echitovenidine

External chemical identifiers:
CID:23650

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Chemical structure information

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

InChI:
InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1

InChIKey:
JJCJKGZUGDPHMN-RURBMAKNSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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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: 1.596

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Chemical structure download