IMPPAT Phytochemical information:
Gelsevirine
Summary
IMPPAT Phytochemical identifier: IMPHY006727
Phytochemical name: Gelsevirine
Synonymous chemical names:gelsevirine
External chemical identifiers:CID:14217344, ChEMBL:CHEMBL515314, ZINC:ZINC000040916683
Chemical structure information
SMILES:
CON1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@@H]3[C@@H]4[C@H]2[C@@]([C@@H]3C1)(C=C)CN4CInChI:
InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1InChIKey:
SSSCMFCWHWCCEH-MTYPYGCKSA-NDeepSMILES:
CONcccccc6[C@]C9=O))[C@@H]OC[C@@H][C@@H][C@H]7[C@@][C@@H]5C9))C=C))CN5CFunctional groups:
C=CC, CN(C)C, COC, cN(OC)C(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12Scaffold Graph/Node level:
OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12Scaffold Graph level:
CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Gelsemium alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type
NP-Likeness score: 2.783
Chemical structure download