Sexangularetin
PubChem CID: 5281698
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sexangularetin, 8-methoxykaempferol, 571-74-4, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, Herbacetin 8-methyl ether, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-, CHEBI:9131, SCHEMBL1608916, DTXSID00205715, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-chromen-4-one, AAA57174, HY-N12532, LMPK12113150, AKOS030530369, FS-7712, 3,5,7,4'-tetrahydroxy-8-methoxyflavone, CS-0928517, NS00094602, Q27108284 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6occccccc6))O)))))cc6=O))O))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZFYHRHUTXBGJS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.841 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.204 |
| Synonyms | sexangularetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Sexangularetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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 | -3.386925608695652 |
| Inchi | InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 |
| Smiles | COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)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 Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gouania Leptostachya (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lotus Corniculatus (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Pholidota Articulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all