Summary

IMPPAT Phytochemical identifier: IMPHY003646

Phytochemical name: Venenatine

Synonymous chemical names:
venenatine

External chemical identifiers:
CID:73061, ZINC:ZINC000005734226

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2c(OC)ccc1

InChI:
InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1

InChIKey:
WMMZYEBFJWWUJX-YCSGKXEJSA-N

DeepSMILES:
COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cOC))ccc6

Functional groups:
CN(C)C, CO, COC(C)=O, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3

Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 1.296

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Chemical structure download