3-(5',6'-Dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
PubChem CID: 163002634
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| Compound Synonyms | CHEBI:212517, 3-(5',6'-dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H14O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMSAIYCKECUGHO-RUZDIDTESA-N |
| Fcsp3 | 0.08 |
| Logs | -5.172 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.264 |
| Compound Name | 3-(5',6'-Dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4277945428571446 |
| Inchi | InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3/t25-/m1/s1 |
| Smiles | CC1=CC(=O)[C@]2(O1)C(=CC3=CC(=C(C=C23)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Laciniatum (Plant) Rel Props:Source_db:cmaup_ingredients