Summary
IMPPAT Phytochemical identifier: IMPHY014736
Phytochemical name: 16-epi-Alstovenine
Synonymous chemical names:16-epialstovenine, 16-epivenenatine
External chemical identifiers:CID:66577094, ZINC:ZINC000014827790
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)ccc1InChI:
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/s1InChIKey:
WMMZYEBFJWWUJX-MRNIIBAQSA-NDeepSMILES:
COC=O)[C@H][C@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cOC))ccc6Functional groups:
CN(C)C, CO, COC(C)=O, cOC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Yohimbine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Yohimbine-like alkaloids
NP-Likeness score: 1.296
Chemical structure download