Isoscutellarein
PubChem CID: 5281665
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoscutellarein, 8-Hydroxyapigenin, 41440-05-5, 4',5,7,8-Tetrahydroxyflavone, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3WAC3UX5SC, CHEBI:6059, 5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-, UNII-3WAC3UX5SC, SCHEMBL476215, CHEMBL1093284, DTXSID20415172, HY-N8363, LMPK12111361, AKOS040760785, FI76405, AC-34596, TS-10131, CS-0143570, Q15426253 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6))ccc=O)cco6)cO)ccc6O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q86831 |
| Iupac Name | 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXHQVROAKYDSNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.706 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.112 |
| Synonyms | isoscutellarein |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Isoscutellarein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| 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 | -3.0700913238095238 |
| Inchi | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Lemna Minor (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Potamogeton Natans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12848492 - 8. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Balcalensis (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Reference:ISBN:9780387706375