Malvone A
PubChem CID: 135542082
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| Compound Synonyms | Malvone A, 915764-62-4, 5,8-dihydroxy-7-methoxy-6-methylnaphthalene-1,2-dione, 5,6-dihydroxy-3-methoxy-2-methylnaphthalene-1,4-dione, CID 16091953, 2-methyl-3-methoxy-5,6-dihydroxy-1,4-naphthoquinone, CHEMBL1915229, SCHEMBL19452222, DTXSID70582141, 5,6-Dihydroxy-3-methoxy-2-methyl-1,4-naphthalenedione, 5,6-O-Didemethyl-3-O-methylancistroquinone C, 6-O-Demethyl-3-O-methylancistroquinone B |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-3-methoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIOGANSTEUPDQT-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.38 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.942 |
| Compound Name | Malvone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 234.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6527598705882354 |
| Inchi | InChI=1S/C12H10O5/c1-5-9(14)6-3-4-7(13)10(15)8(6)11(16)12(5)17-2/h3-4,13,15H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC(=C2O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients