16-Oxoprometaphanine
PubChem CID: 91895298
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| Compound Synonyms | 16-Oxoprometaphanine, 58738-31-1, AKOS032948752, FS-10050, (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-11,16-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2(CCCC3C)C1 |
| Np Classifier Class | Hasubanan alkaloids |
| Deep Smiles | COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)C=O)C5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CC23CCCC(O)C2(CCC2CCCCC23)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-11,16-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO6 |
| Scaffold Graph Node Bond Level | O=C1CC23CC=CC(=O)C2(CCc2ccccc23)N1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLACZJGCNXVIAX-NXXCRTJYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.492 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.164 |
| Synonyms | 16-oxoprometaphanine, 16-oxoprotometaphanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CC=C(OC)C(C)=O, CO, cOC |
| Compound Name | 16-Oxoprometaphanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 373.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6633554444444454 |
| Inchi | InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1 |
| Smiles | CN1C(=O)C[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all