3-[(4-Hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 14630662
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL1975481, CHEMBL3981725 |
|---|---|
| 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 | 3-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXJRNDGACFTLIK-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.676 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.645 |
| Compound Name | 3-[(4-Hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-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 | -5.256475292307691 |
| Inchi | InChI=1S/C22H20O4/c1-26-22-19(10-13-2-6-16(23)7-3-13)20(25)12-15-5-4-14-11-17(24)8-9-18(14)21(15)22/h2-3,6-9,11-12,23-25H,4-5,10H2,1H3 |
| Smiles | COC1=C2C(=CC(=C1CC3=CC=C(C=C3)O)O)CCC4=C2C=CC(=C4)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