8-(4-Hydroxy-benzyl)-7-methoxy-9,10-dihydro-phenanthrene-2,5-diol
PubChem CID: 44392570
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| Compound Synonyms | CHEMBL365485, BDBM50160799, 8-(4-Hydroxy-benzyl)-7-methoxy-9,10-dihydro-phenanthrene-2,5-diol, 4,7-dihydroxy-1-(4-hydroxybenzyl)-2-methoxy-9,10-dihydrophenanthrene |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270 |
| Iupac Name | 8-[(4-hydroxyphenyl)methyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXOFIBMBNJWOFF-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -4.061 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.601 |
| Compound Name | 8-(4-Hydroxy-benzyl)-7-methoxy-9,10-dihydro-phenanthrene-2,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.256475292307692 |
| Inchi | InChI=1S/C22H20O4/c1-26-21-12-20(25)22-17-9-7-16(24)11-14(17)4-8-18(22)19(21)10-13-2-5-15(23)6-3-13/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 |
| Smiles | COC1=C(C2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prinsepia Utilis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all