Mearnsetin
PubChem CID: 10359384
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| Compound Synonyms | mearnsetin, 16805-10-0, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one, 8NQ5Q3Q5ES, DTXSID20438720, 4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-, Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-, UNII-8NQ5Q3Q5ES, CHEMBL484633, SCHEMBL3690508, DTXCID80389542, CHEBI:196346, HY-N3310, RAA80510, LMPK12112506, AKOS032948267, FS-8756, CS-0023869, Q3332112 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6O)))cocccO)ccc6c=O)c%10O))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKEQVXVLTOSXLQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.721 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.952 |
| Synonyms | mearnsetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Mearnsetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 332.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2441701333333333 |
| Inchi | InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3 |
| Smiles | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Oligophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Hupeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Floribundus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21923561 - 5. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all