Ternatin
PubChem CID: 5459184
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| Compound Synonyms | Ternatin, 571-71-1, 4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone, Ternatin (flavonoid), 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one, G60G0VQS3I, NSC-640328, 5,4'-Dihydroxy-3,7,8,3'-tetramethoxyflavone, NSC640328, TERNATIN (FLAVONE), UNII-G60G0VQS3I, NSC 640328, NSC 678107, NSC-678107, Gossypetin 3,7,8,3'-tetramethyl ether, DTXSID40205714, NSC678107, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-, FLAVONE, 4',5-DIHYDROXY-3,3',7,8-TETRAMETHOXY-, 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one, CHEMBL73991, SCHEMBL1304220, 5,7,8,3'-tetramethoxyflavone, DTXCID70128205, CHEBI:193934, BCP23258, LMPK12113247, AKOS015900628, NCI60_013438, NCI60_027978, 4',5-dihydroxy-3,3',7,8-tetramethoxy-flavone, 4H-1-Benzopyran-4-one,7,8-trimethoxy-2-(3-hydroxy-4-methoxyphenyl)-, 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7,8-trimethoxy-chromen-4-one, 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one, N-Boc-3-mesyloxypiperidine pound>>4',5-Dihydroxy-3,3',7,8-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 | COcccccc6O))))coccOC))cOC))ccc6c=O)c%10OC)))))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 | 576.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BUF5 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-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 | DGUWNYKZOJRCQQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.079 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.65 |
| Synonyms | ternatin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Ternatin |
| 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/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)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 Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Botrychium Schaffneri (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Fagonia Cretica (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Larrea Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Striga Asiatica (Plant) Rel Props:Source_db:npass_chem_all