1,3-Bis-(4-hydroxy-benzyl)-4-methoxy-9,10-dihydro-phenanthrene-2,7-diol
PubChem CID: 44392564
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| Compound Synonyms | CHEMBL181587, BDBM50160800, 1,3-Bis-(4-hydroxy-benzyl)-4-methoxy-9,10-dihydro-phenanthrene-2,7-diol |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270, n.a. |
| Iupac Name | 1,3-bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSMMTBXFDLTZQF-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.57 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.679 |
| Compound Name | 1,3-Bis-(4-hydroxy-benzyl)-4-methoxy-9,10-dihydro-phenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.781589341176471 |
| Inchi | InChI=1S/C29H26O5/c1-34-29-26(15-18-4-9-21(31)10-5-18)28(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-16-22(32)11-13-23(19)27(24)29/h2-5,7-11,13,16,30-33H,6,12,14-15H2,1H3 |
| Smiles | COC1=C2C(=C(C(=C1CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O)CCC5=C2C=CC(=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all