1-[2-Hydroxy-4-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 134132212
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| Compound Synonyms | CHEMBL3907715 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-hydroxy-4-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMYXXECUPOYZNE-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.284 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.936 |
| Compound Name | 1-[2-Hydroxy-4-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8538309333333345 |
| Inchi | InChI=1S/C30H28O6/c1-35-26-14-18(7-6-17-4-3-5-20(31)12-17)13-24(33)30(26)29-23-10-8-19-15-21(32)9-11-22(19)28(23)27(36-2)16-25(29)34/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1C2=C3CCC4=C(C3=C(C=C2O)OC)C=CC(=C4)O)O)CCC5=CC(=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