Summary

IMPPAT Phytochemical identifier: IMPHY013724

Phytochemical name: Echitoveniline

Synonymous chemical names:
echitoveniline

External chemical identifiers:
CID:134714943

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)[C@H](OC(=O)c1cc(OC)c(c(c1)OC)OC)C)cccc3

InChI:
InChI=1S/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3/t18-,29+,30+,31+/m1/s1

InChIKey:
YEMKFBSUDUKXBV-JZGDGXNWSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OC)))OC))))))))C)))))cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCCCC1

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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: 1.097

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Chemical structure download