(3R)-7,8-dihydroxy-3-methoxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
PubChem CID: 163047754
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7,8-dihydroxy-3-methoxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H14O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUZOIYBASLNZBT-OAHLLOKOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.013 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.194 |
| Compound Name | (3R)-7,8-dihydroxy-3-methoxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 322.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3806069304347828 |
| Inchi | InChI=1S/C15H14O8/c1-15(21-2)4-9-6(5-22-15)12(17)10-8(23-9)3-7(16)13(18)11(10)14(19)20/h3,16,18H,4-5H2,1-2H3,(H,19,20)/t15-/m1/s1 |
| Smiles | C[C@@]1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients