1-(4-Hydroxy-benzyl)-4,8-dimethoxy-phenanthrene-2,7-diol
PubChem CID: 44392553
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| Compound Synonyms | CHEMBL181441, BDBM50160805, 1-(4-Hydroxy-benzyl)-4,8-dimethoxy-phenanthrene-2,7-diol, 1-(4-hydroxybenzyl)-4,8-di-methoxyphenanthrene-2,7-diol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-4,8-dimethoxyphenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTRCSQQUXKTUOD-UHFFFAOYSA-N |
| Fcsp3 | 0.1304347826086956 |
| Logs | -3.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.795 |
| Compound Name | 1-(4-Hydroxy-benzyl)-4,8-dimethoxy-phenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.726901028571429 |
| Inchi | InChI=1S/C23H20O5/c1-27-21-12-20(26)18(11-13-3-5-14(24)6-4-13)16-7-8-17-15(22(16)21)9-10-19(25)23(17)28-2/h3-10,12,24-26H,11H2,1-2H3 |
| Smiles | COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C(=C(C=C3)O)OC |
| 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 Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all