3-Butoxy-7,8-dihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
PubChem CID: 163006224
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| Compound Synonyms | Myxotrichin A, CHEBI:204633, 3-butoxy-7,8-dihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-butoxy-7,8-dihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOABGLJUPQNVRX-SFHVURJKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.386 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.256 |
| Compound Name | 3-Butoxy-7,8-dihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.193885384615385 |
| Inchi | InChI=1S/C18H20O8/c1-3-4-5-24-18(2)7-12-9(8-25-18)15(20)13-11(26-12)6-10(19)16(21)14(13)17(22)23/h6,19,21H,3-5,7-8H2,1-2H3,(H,22,23)/t18-/m0/s1 |
| Smiles | CCCCO[C@@]1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)C |
| 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