Kanzonol Y
PubChem CID: 10001604
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| Compound Synonyms | Kanzonol Y, CHEMBL2437363, 184584-87-0, 4,2',4',alpha-Tetrahydroxy-3,5'-diprenyldihydrochalcone, (2R)-1-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-2-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)propan-1-one, (2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one, DTXSID301318491, BDBM50441623, LMPK12120571, 1-Propanone, 1-[2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2R)- |
|---|---|
| Ghose Rule | True |
| 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 | CC=CCcccccc6O))))C[C@H]C=O)cccCC=CC)C))))ccc6O)))O))))))O))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | (2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O5 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKIYWPRXYDNQFG-XMMPIXPASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.32 |
| Logs | -3.56 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.387 |
| Synonyms | kanzonol y |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO |
| Compound Name | Kanzonol Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.109562000000001 |
| Inchi | InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@@H](CC2=CC(=C(C=C2)O)CC=C(C)C)O)C |
| Nring | 2.0 |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all