Kuwanol D
PubChem CID: 14539881
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kuwanol D, DTXSID401109679, LMPK12120120, 123702-93-2, 5-Geranyl-2,2',4,4'-tetrahydroxychalcone, (2E)-1-(2,4-Dihydroxyphenyl)-3-[5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl]-2-propen-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | C/C=CCccc/C=C/C=O)cccccc6O)))O))))))))ccc6O)))O)))))))/CCC=CC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Constituent of Morus alba (white mulberry). Kuwanol D is found in fruits. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARIUOJMONLRTJR-NNVJOTTFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -2.995 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.171 |
| Synonyms | 5-Geranyl-2,2',4,4'-tetrahydroxychalcone, kuwanol d |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Kuwanol D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.2986628 |
| Inchi | InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+ |
| Smiles | CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2)O)O)/C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all