Laurenquinone A
PubChem CID: 23661635
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| Compound Synonyms | Laurenquinone A, methyl 1,6,8-trihydroxy-3-methyl-7-(3-methylbut-2-enyl)-9,10-dioxoanthracene-2-carboxylate, 1002334-67-9, Methyl 1,6,8-trihydroxy-3-methyl-7-(3-methylbut-2-en-1-yl)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1,6,8-trihydroxy-3-methyl-7-(3-methylbut-2-enyl)-9,10-dioxoanthracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHXGADCMKFUNJN-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.455 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.531 |
| Compound Name | Laurenquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.521355896551724 |
| Inchi | InChI=1S/C22H20O7/c1-9(2)5-6-11-14(23)8-13-16(19(11)25)21(27)17-12(18(13)24)7-10(3)15(20(17)26)22(28)29-4/h5,7-8,23,25-26H,6H2,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1C(=O)OC)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients