Dehydrocrenatine
PubChem CID: 179485
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| Compound Synonyms | Dehydrocrenatine, 26585-13-7, 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indole, 1-Vinyl-4-methoxy-beta-carboline, MLS000575022, TOB-10, 4-methoxy-1-vinyl-9H-pyrido[3,4-b]indole, SMR001215935, 9H-Pyrido[3,4-b]indole, 4-methoxy-1-vinyl-, 4-methoxy-1-vinyl-beta-carboline, starbld0001417, 9H-Pyrido(3,4-b)indole, 1-ethenyl-4-methoxy-, CHEMBL265515, CHEMBL607529, cid_179485, BDBM73139, DTXSID10949431, HMS2271N07, 1-vinyl-4-dimethoxy-beta-carboline, BBA58513, HY-N3711, 4-Methoxy-1-vinyl-9H-beta-carboline, AKOS032948591, FS-9688, NCGC00247467-01, DB-363555, CS-0024100 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | C=Ccncccc6[nH]cc5cccc6)))))))))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-4-methoxy-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 | C14H12N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJVIUZHNRJYUTG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.193 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.903 |
| Synonyms | dehydrocrenatine |
| Esol Class | Soluble |
| Functional Groups | cC=C, cOC, c[nH]c, cnc |
| Compound Name | Dehydrocrenatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.26 |
| 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 | -3.736962552941176 |
| Inchi | InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=C |
| 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 Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788185042138