Coleon-U-quinone
PubChem CID: 9974772
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| Compound Synonyms | Coleon-U-quinone, coleon U-quinone, 65714-83-2, Coleon U quinone, CHEMBL462854, HY-N10563, (4bS)-1,9-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4,10-trione, DA-52018, CS-0611082 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-1,9-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4,10-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVFVAEOJUUVPAJ-HXUWFJFHSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.021 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.508 |
| Compound Name | Coleon-U-quinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2529234 |
| Inchi | InChI=1S/C20H24O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,21,25H,6-8H2,1-5H3/t20-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients