5-(7-Hydroxy-Chroman-2-Yl)-3-(3-Methyl-But-2-Enyl)-Benzene-1,2-Diol
PubChem CID: 44342137
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| Compound Synonyms | CHEMBL420310, 5-(7-Hydroxy-chroman-2-yl)-3-(3-methyl-but-2-enyl)-benzene-1,2-diol, BDBM50121027, 5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P07265 |
| Iupac Name | 5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.7 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSTNVJDHQJXVFI-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.564 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.566 |
| Compound Name | 5-(7-Hydroxy-Chroman-2-Yl)-3-(3-Methyl-But-2-Enyl)-Benzene-1,2-Diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9777303999999996 |
| Inchi | InChI=1S/C20H22O4/c1-12(2)3-4-14-9-15(10-17(22)20(14)23)18-8-6-13-5-7-16(21)11-19(13)24-18/h3,5,7,9-11,18,21-23H,4,6,8H2,1-2H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all