Summary

IMPPAT Phytochemical identifier: IMPHY014664

Phytochemical name: methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

Synonymous chemical names:
alstolenine

External chemical identifiers:
CID:131636676, ZINC:ZINC000238739984

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Chemical structure information

SMILES:
COC(=O)[C@]1(COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5

InChI:
InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23-,30+,31-/m0/s1

InChIKey:
VFYWKVVSDATOPJ-ZETIQUPNSA-N

DeepSMILES:
COC=O)[C@]COC=O)cccOC))ccc6)OC)))OC)))))))))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cC(=O)OC, cN=C(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4COC(=O)c1ccccc1

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5NC3C2CC1C4COC(O)C1CCCCC1

Scaffold Graph level:
CC(CCC1C2CC3C(CCC14C1CCCCC1CC34)CC2C)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.633

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Chemical structure download