Myricetin 3,7,3',5'-tetramethyl ether
PubChem CID: 44259713
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| Compound Synonyms | Myricetin 3,7,3',5'-tetramethyl ether, 3,7,3',5'-tetramethylmyricetin, LMPK12112784, 4',5-dihydroxy-3,3',5',7-tetramethoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6)occc6=O))OC)))cccOC))ccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXABCNYYUFHVMN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.437 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.644 |
| Synonyms | myricetin-3,7,3',5'-tetramethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Myricetin 3,7,3',5'-tetramethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| 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 | -3.8696575185185194 |
| Inchi | InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(19(26-4)17(15)22)9-5-13(24-2)16(21)14(6-9)25-3/h5-8,20-21H,1-4H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)O)OC)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 Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Solanum Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138 - 15. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all