Cypripedin
PubChem CID: 174864
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| Compound Synonyms | Cypripedin, 8031-72-9, GNF-Pf-2580, 2,8-Dimethoxy-7-hydroxy-1,4-phenanthraquinone, 7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione, CHEBI:4044, CHEMBL600127, AC1L5BP4, DTXSID00230249, NS00094603, 7-hydroxy-2,8-dimethoxy-phenanthrene-1,4-dione, 1,4-Phenanthrenedione, 7-hydroxy-2,8-dimethoxy-, Q27106295 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMYGDZTYQFCHKI-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.281 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.398 |
| Compound Name | Cypripedin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3978363523809523 |
| Inchi | InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 |
| Smiles | COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all