Cudraflavone C
PubChem CID: 5319924
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| Compound Synonyms | Cudraflavone C, 19275-47-9, CHEBI:68023, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one, 2',4',5,7-Tetrahydroxy-3,6-bis(3-methyl-2-butenyl)flavone, DTXSID80172870, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-3,6-bis(3-methyl-2-butenyl)-, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one, CHEMBL485777, DTXCID7095361, SCHEMBL26679530, BDBM50291327, LMPK12110902, NSC720089, NSC-720089, Q27136508, 2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-3,6-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6)O))CC=CC)C)))))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1464 |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUUDYSFWQUSAOO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.763 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.295 |
| Synonyms | 2',4',5,7-tetrahydroxy-6-(3-methyl-but-3-enyl)-flavone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Cudraflavone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.240892883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C |
| 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 Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Morus Nigra (Plant) Rel Props:Source_db:npass_chem_all