Calanhydroquinone B
PubChem CID: 25243458
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| Compound Synonyms | CALANHYDROQUINONE B, CHEMBL562912, 5,6-dimethoxy-9,10-dihydrophenanthrene-1,4,7-triol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,6-dimethoxy-9,10-dihydrophenanthrene-1,4,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLKJYEXGUVVXMN-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.662 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.866 |
| Compound Name | Calanhydroquinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.631910942857143 |
| Inchi | InChI=1S/C16H16O5/c1-20-15-12(19)7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3 |
| Smiles | COC1=C(C=C2CCC3=C(C=CC(=C3C2=C1OC)O)O)O |
| 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