1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
PubChem CID: 14630664
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| Compound Synonyms | 133740-30-4, 1-[(4-HYDROXYPHENYL)METHYL]-4-METHOXYPHENANTHRENE-2,7-DIOL, 2,7-Phenanthrenediol, 1-[(4-hydroxyphenyl)methyl]-4-methoxy-, BChE-IN-11, DTXSID40562399, 1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol, SCHEMBL1974055, CHEMBL3901635, DTXCID50513175, HY-N10488, DA-49042, CS-0567391, D85199, 1-(4-HYDROXYBENZYL)-4-METHOXYPENANTHRENE-2,7-DIOL |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCJSWJPRPDMYLS-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.96 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.806 |
| Compound Name | 1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.666299169230769 |
| Inchi | InChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3 |
| Smiles | COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients