Kazinol S
PubChem CID: 44569902
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| Compound Synonyms | KAZINOL S, CHEMBL469113, 5-(3-(2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl)propyl)-3-((3,3-dimethyloxiran-2-yl)methyl)-4-(3-methylbut-2-enyl)benzene-1,2-diol, 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(3-methylbut-2-enyl)benzene-1,2-diol, BDBM50254431, 5''-(2-methylbut-3-en-2-yl)-6''''-(3-methylbut-2-enyl)-5''''-(2,3-epoxy-3-methylbytyl)-2'',4'',3'''',4''''-tetrahydroxy diphenylpropane |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTBAFGRFSDPCBF-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.216 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.148 |
| Compound Name | Kazinol S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.264713285714287 |
| Inchi | InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28(34)22(16-27-30(6,7)35-27)21(19)13-12-18(2)3/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1CCCC2=CC(=C(C=C2O)O)C(C)(C)C=C)O)O)CC3C(O3)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Reference: