Calanhydroquinone C
PubChem CID: 25243533
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| Compound Synonyms | CALANHYDROQUINONE C, CHEMBL549613, 5,6,7-trimethoxy-9,10-dihydrophenanthrene-1,4-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,6,7-trimethoxy-9,10-dihydrophenanthrene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWPAULKSCPEREX-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.915 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.993 |
| Compound Name | Calanhydroquinone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.841557563636364 |
| Inchi | InChI=1S/C17H18O5/c1-20-13-8-9-4-5-10-11(18)6-7-12(19)15(10)14(9)17(22-3)16(13)21-2/h6-8,18-19H,4-5H2,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)CCC3=C(C=CC(=C32)O)O)OC)OC |
| 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