Cudraflavone A
PubChem CID: 5316261
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| Compound Synonyms | cudraflavone A, Isocyclomorusin, CHEMBL230558, 96843-73-1, 3,8-Dihydroxy-11,11-dimethyl-6-(2-methyl-propenyl)-6H,11H-5,12,14-trioxa-benzo[a]naphthacen-7-one, 7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one, 3,8-Dihydroxy-11,11-dimethyl-6-(2-methyl-propenyl)-6H,11H-5,12,14-trioxa-benzo(a)naphthacen-7-one, 7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one, (-)-Cudraflavone A, CHEBI:176046, DTXSID101319079, BDBM50217274, LMPK12110923 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O))C=CCO6)C)C)))))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q64133, n.a. |
| Iupac Name | 7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1OC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEENYRGPBCHSLB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -3.287 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.683 |
| Synonyms | Isocyclomorusin, cudraflavone a, isocyclomorusin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Cudraflavone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.862494483870968 |
| Inchi | InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3 |
| Smiles | CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C2=O)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all