Summary

IMPPAT Phytochemical identifier: IMPHY001889

Phytochemical name: methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8-tetraene-18-carboxylate

Synonymous chemical names:
vincapusine

External chemical identifiers:
CID:11646359, ZINC:ZINC000014829372

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Chemical structure information

SMILES:
COC(=O)[C@@]12O[C@H]3[C@](C1)(CC)[C@H]1c4n2c2ccccc2c4CCN1C[C@@H]3O

InChI:
InChI=1S/C21H24N2O4/c1-3-20-11-21(19(25)26-2)23-14-7-5-4-6-12(14)13-8-9-22(17(20)16(13)23)10-15(24)18(20)27-21/h4-7,15,17-18,24H,3,8-11H2,1-2H3/t15-,17+,18+,20-,21?/m0/s1

InChIKey:
HWNBUNNVNRZPQO-CYOQZXMWSA-N

DeepSMILES:
COC=O)[C@@]O[C@H][C@]C5)CC))[C@H]cn7cccccc6c9CCN%13C[C@@H]%17O

Functional groups:
CN(C)C, CO, COC, COC(C)=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c3n2C2CC4C(CCN(CC1)C34)O2

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCN3CCC4OC5CC4C3C1N52

Scaffold Graph level:
C1CCC2C(C1)C1CCC3CCC4CC5CC4C3C1C52

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Indolonaphthyridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.178

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Chemical structure download