Mesuaxanthone A
PubChem CID: 5281651
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| Compound Synonyms | Mesuaxanthone A, 3561-81-7, 1,5-Dihydroxy-3-methoxyxanthone, 9H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy-, 1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one, 1,5-dihydroxy-3-methoxyxanthen-9-one, CHEMBL363747, 1,5-Dihydroxy-3-methoxy-xanthen-9-one, CHEBI:6785, C10081, 1,5-Dihydroxy-3-methoxyxanthone, 1,5-Hydroxy-3-methoxyxanthone, AC1NQYTG, DTXSID80189084, HY-N3295, BDBM50155425, AKOS028108771, 3-Methoxy-1,5-dihydroxyxanthen-9-one, FS-9792, DA-49033, CS-0023832, Q27107331, B0005-179512 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccc6O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397 |
| Iupac Name | 1,5-dihydroxy-3-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQIGECASJMDDMD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.447 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.663 |
| Synonyms | 1,5-dihydroxy-3-methoxy-xanthone, 1,5-dihydroxy-3-methoxy-xanthones, 1,5-dihydroxy-3-methoxyxanthone, mesuaxanthone a, mesuaxanthones a |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Mesuaxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| 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 | -4.011882957894737 |
| Inchi | InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Caledonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Canscora Alata (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Garcinia Linii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all