1-[2-[2-(3-Hydroxyphenyl)ethyl]-4,6-dimethoxyphenyl]-9,10-dihydrophenanthrene-2,4,7-triol
PubChem CID: 155534596
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| Compound Synonyms | CHEMBL4470889 |
|---|---|
| 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-[2-(3-hydroxyphenyl)ethyl]-4,6-dimethoxyphenyl]-9,10-dihydrophenanthrene-2,4,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVXDMEINDKETPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.77 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.93 |
| Compound Name | 1-[2-[2-(3-Hydroxyphenyl)ethyl]-4,6-dimethoxyphenyl]-9,10-dihydrophenanthrene-2,4,7-triol |
| 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/c1-35-22-14-19(7-6-17-4-3-5-20(31)12-17)28(27(15-22)36-2)30-24-10-8-18-13-21(32)9-11-23(18)29(24)25(33)16-26(30)34/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3 |
| Smiles | COC1=CC(=C(C(=C1)OC)C2=C(C=C(C3=C2CCC4=C3C=CC(=C4)O)O)O)CCC5=CC(=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients