Desmethoxycentaureidin
PubChem CID: 5469524
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| Compound Synonyms | Desmethoxycentaureidin, 22934-99-2, Demethoxycentaureidin, 5,7,3'-Trihydroxy-6,4'-dimethoxyflavone, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one, Flavone, 3',5,7-trihydroxy-4',6-dimethoxy-, 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-chromen-4-one, 3',5,7-Trihydroxy-4',6-dimethoxyflavone, 6-Methoxyluteolin 4'-methyl ether, Demethoxycentaureidin, NSC 689466, NSC689466, CHEMBL74838, SCHEMBL8069022, HY-N3738, XAA93499, LMPK12111236, AKOS032962214, FS-9627, NSC-689466, DA-72684, NCI60_032209, CS-0024132, 4H-1-Benzopyran-4-one,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O)))ccc=O)cco6)cccc6O))OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCWFILUULGOFCD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.7 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.433 |
| Synonyms | desmethoxycentaureidin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Desmethoxycentaureidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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 | -3.3297437333333333 |
| Inchi | InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)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 Albizia Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Delphinium Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792 - 4. Outgoing r'ship
FOUND_INto/from Drosera Spatulata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ibervillea Sonorae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senecio Tricephalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Veronicastrum Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all