Stellatin
PubChem CID: 53322523
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| Compound Synonyms | STELLATIN, 6-Methoxyeugenin, Stellatin (C12), 5-Hydroxy-6,7-dimethoxy-2-methylchromone, 62995-11-3, UNII-816P6563TH, 5-Hydroxy-6,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one, 816P6563TH, 4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-methyl-, CHEMBL1684136, CHEBI:67369, 5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one, DTXSID101316849, BDBM50338661, DB-296127, Q27135827 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccocC)cc=O)c6cc%10OC)))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354, n.a. |
| Iupac Name | 5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT30, NPT31 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJCFJNHVNWMRPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.243 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.511 |
| Synonyms | stellatin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Stellatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| 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 | -2.407976717647059 |
| Inchi | InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Reference:ISBN:9788185042084