5,6,7-Trimethoxyflavone
PubChem CID: 442583
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| Compound Synonyms | 5,6,7-Trimethoxyflavone, 973-67-1, Baicalein Trimethyl Ether, 5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one, Baicalein 5,6,7-trimethyl ether, 5,6,7-trimethoxy-2-phenylchromen-4-one, CHEBI:2980, 5,6,7-trimethoxy-2-phenyl-chromen-4-one, DTXSID30331879, Baicalein-5,6,7-trimethylether, MFCD00017457, Baicalein trimethylether, ST056254, 5,6,7-Trimethylbaicalein, SCHEMBL971297, CHEMBL182992, ACon1_001643, DTXCID30282973, LMPK12111100, s9328, 5,6,7-trimethoxyflavone, AldrichCPR, AKOS027381289, CCG-267599, FT66584, NCGC00180294-01, NCGC00180294-02, AS-59613, DB-057672, HY-110398, CS-0040433, F82210, BRD-K64806788-001-01-4, Q27105905, Baicalein-5,6,7-trimethylether (5,6,7-Trimethoxy flavone) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10OC)))OC))))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P80457, Q86831, P09467 |
| Iupac Name | 5,6,7-trimethoxy-2-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJNJAUYFFFOFBW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.398 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.984 |
| Synonyms | 5,6,7-trimethoxyflavone |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 5,6,7-Trimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| 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 | -3.476172808695652 |
| Inchi | InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC |
| 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 Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astroloma Humifusum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bassia Longifolia (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Callicarpa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Colebrookea Oppositifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference:ISBN:9788172361150