3-(1-Acetyl-1,5,6-trihydroxyinden-2-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
PubChem CID: 162877704
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| Compound Synonyms | Inonoblin B, CHEBI:205190, 3-(1-acetyl-1,5,6-trihydroxyinden-2-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(1R)-1-acetyl-1,5,6-trihydroxyinden-2-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H14O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NITFEFGLVNCSOC-HSZRJFAPSA-N |
| Fcsp3 | 0.0869565217391304 |
| Logs | -3.908 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.164 |
| Compound Name | 3-(1-Acetyl-1,5,6-trihydroxyinden-2-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5265858484848494 |
| Inchi | InChI=1S/C23H14O10/c1-8(24)23(31)12-6-17(28)14(25)3-9(12)2-13(23)18-7-19-20(22(30)32-18)10-4-15(26)16(27)5-11(10)21(29)33-19/h2-7,25-28,31H,1H3/t23-/m1/s1 |
| Smiles | CC(=O)[C@@]1(C(=CC2=CC(=C(C=C21)O)O)C3=CC4=C(C5=CC(=C(C=C5C(=O)O4)O)O)C(=O)O3)O |
| Nring | 5.0 |
| 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