3,5-Dimethoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 45267920
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| Compound Synonyms | 3,5-dimethoxy-9,10-dihydrophenanthrene-2,7-diol, 108853-10-7, CHEMBL562498, 6-Methoxycoelonin, DTXSID90669862, BDBM50611764, NSC782792, AKOS040737683, NSC-782792 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3,5-dimethoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHEGXSNCDUBUFA-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.953 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.224 |
| Compound Name | 3,5-Dimethoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7743599999999993 |
| Inchi | InChI=1S/C16H16O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h5-8,17-18H,3-4H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all