Calanquinone C
PubChem CID: 25243460
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| Compound Synonyms | CALANQUINONE C, CHEMBL538130, 6-hydroxy-5,7-dimethoxy-9,10-dihydrophenanthrene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-5,7-dimethoxy-9,10-dihydrophenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQDQTDFITALYGL-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.947 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.855 |
| Compound Name | Calanquinone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.677183171428571 |
| Inchi | InChI=1S/C16H14O5/c1-20-12-7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(21-2)15(12)19/h5-7,19H,3-4H2,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)CCC3=C2C(=O)C=CC3=O)OC)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