1-(2-Hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 122178805
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| Compound Synonyms | CHEMBL3581374 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCJFUMIYGKGKEA-UHFFFAOYSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -7.936 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.876 |
| Compound Name | 1-(2-Hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.458766600000002 |
| Inchi | InChI=1S/C31H26O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(34)31(23)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)33/h5-7,9-15,32-34H,4,8H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C=C(C(=C3C=C2)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients