Scholaricine
PubChem CID: 50900051
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| Compound Synonyms | Scholaricine, 99694-90-3, CHEBI:70516, methyl (1R,11S,12S,17S)-6-hydroxy-12-((1S)-1-hydroxyethyl)-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2(7),3,5,9-tetraene-10-carboxylate, methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate, Methyl 6-hydroxy-12-(1-hydroxyethyl)-8,14-diazapentacyclo(9.5.2.0,.0,.0,)octadeca-2(7),3,5,9-tetraene-10-carboxylic acid, Methyl 6-hydroxy-12-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2(7),3,5,9-tetraene-10-carboxylic acid, CHEMBL1651108, AKOS032961602, FS-9224, DA-57735, Q15424764 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H]C[C@H]9[C@@H]CN6CC9))))[C@@H]O)C)))))))cccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O4 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCC1CC23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNCUCBQZLQLSOF-IGWMUPSQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -2.565 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.288 |
| Synonyms | scholaricine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cO |
| Compound Name | Scholaricine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.005385630769231 |
| Inchi | InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O |
| Nring | 5.0 |
| 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 Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all