Nb-Demethylalstophylline Oxindole
PubChem CID: 15287083
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| Compound Synonyms | CHEMBL2332142, Nb-Demethylalstophylline Oxindole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CC2CC2CCCCC21 |
| Deep Smiles | COcccccc6)NC)C=O)[C@@]5C[C@@H]N[C@H]5C[C@@H][C@H]6COC=C6C=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NC2CC2CCOCC21 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,7R,9S,10S)-6-acetyl-6'-methoxy-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIRGNISPBNTBGI-WSPVJSELSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.426 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.591 |
| Synonyms | nb-demethylalstophylline oxindole |
| Esol Class | Soluble |
| Functional Groups | CNC, COC=C(C)C(C)=O, cN(C)C(C)=O, cOC |
| Compound Name | Nb-Demethylalstophylline Oxindole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| 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 | -2.641829044444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=C(C=C(C=C5)OC)N(C4=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all