Laurenquinone B
PubChem CID: 24750385
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| Compound Synonyms | Laurenquinone B, Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxonaphtho[3,2-g]chromene-8-carboxylate, methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxonaphtho(3,2-g)chromene-8-carboxylate, SCHEMBL16226283, 1002334-68-0, Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2H-1-oxatetracene-8-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxonaphtho[3,2-g]chromene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YELMGJGNPKYOJB-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.311 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.272 |
| Compound Name | Laurenquinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2313566965517255 |
| Inchi | InChI=1S/C22H18O7/c1-9-7-11-16(19(25)14(9)21(27)28-4)20(26)15-12(17(11)23)8-13-10(18(15)24)5-6-22(2,3)29-13/h5-8,24-25H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1C(=O)OC)O)C(=O)C3=C(C4=C(C=C3C2=O)OC(C=C4)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients