Leiocarpaquinone
PubChem CID: 195147
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| Compound Synonyms | Leiocarpaquinone, 115473-61-5, methyl 2,5-dihydroxy-6-methyl-9,10-dioxoanthracene-1-carboxylate, 1-Anthracenecarboxylic acid, 9,10-dihydro-2,5-dihydroxy-6-methyl-9,10-dioxo-, methyl ester, DTXSID30151110, METHYL 2,5-DIHYDROXY-6-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACENE-1-CARBOXYLATE, DTXCID6073601, AKOS040747028 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,5-dihydroxy-6-methyl-9,10-dioxoanthracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPHNLICITYBTRH-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.19 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.476 |
| Compound Name | Leiocarpaquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.222604356521739 |
| Inchi | InChI=1S/C17H12O6/c1-7-3-4-9-12(14(7)19)16(21)8-5-6-10(18)13(17(22)23-2)11(8)15(9)20/h3-6,18-19H,1-2H3 |
| Smiles | CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients