Dehydrocrenatidine
PubChem CID: 5318875
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| Compound Synonyms | Dehydrocrenatidine, 65236-62-6, 1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole, O-Methylpicrasidine I, 1-Vinyl-4,8-dimethoxy-beta-carboline, 4,8-Dimethoxy-1-vinyl-beta-carboline, 4,8-Dimethoxy-1-vinylnorharman, 8-O-Methylpicrasidine I, Dehydrocrenatidine, Kumujian G, 1-Vinyl-4,8-dimethoxy-beta-carboline, CHEMBL3400675, DTXSID50415746, HY-N3710, QCA23662, AKOS032948581, FS-8922, DA-70045, 4,8-Dimethoxy-1-vinyl-9H-beta-carboline, 1-Ethenyl-4,8-dimethoxy-9H-beta-carboline, CS-0024099, G13921, 4,8-Dimethoxy-1-vinyl-9H-pyrido[3,4-b]indole, B0005-146823, 1-Vinyl-4,8-dimethoxy--carboline, 4,8-Dimethoxy-1-vinyl--carboline, 4,8-Dimethoxy-1-vinylnorharman, 8-O-Methylpicrasidine I, Dehydrocrenatidine, Kumujian G, InChI=1/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6[nH]cc5cOC))cnc6C=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDWBTKDUAXOZRB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.293 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.911 |
| Synonyms | 1-vinyl-4,8-dimethoxy-beta-carboline, 1-vinyl-4,8-dimethoxy-β-carboline, dehydrocrenatidine, kumujian g, vinyl-4,8-dimethoxy-β-carboline |
| Esol Class | Soluble |
| Functional Groups | cC=C, cOC, c[nH]c, cnc |
| Compound Name | Dehydrocrenatidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.659007589473684 |
| Inchi | InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Reference:ISBN:9788185042138