Uralenin
PubChem CID: 5315125
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| Compound Synonyms | Uralenin, 139163-17-0, DTXSID70160948, 5,7,3',4'-Tetrahydroxy-5'-isoprenylflavanone, 5,7,3',4'-tetrahydroxy-5'-isoprenyl-flavanone, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-5,7-dihydroxy-, CHEMBL4757426, DTXCID3083439, 2-(3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-5,7-dihydroxy-4H-chromen-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=CCcccccc6O))O)))ccc=O)cco6)cccc6O)))O)))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQVDOHIEYGNTQX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.36 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.628 |
| Synonyms | uralenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Uralenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| 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 | -4.467904215384616 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-9,21-22,24-25H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)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 Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all