11,12-Dihydrolindbladione
PubChem CID: 137629312
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| Compound Synonyms | 11,12-dihydrolindbladione, CHEMBL460436 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6,8-tetrahydroxy-7-(3-oxohexyl)naphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVPAGGCRNFFVAP-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -2.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.901 |
| Compound Name | 11,12-Dihydrolindbladione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6590848782608694 |
| Inchi | InChI=1S/C16H16O7/c1-2-3-7(17)4-5-8-12(19)11-9(14(21)13(8)20)6-10(18)15(22)16(11)23/h6,18-21H,2-5H2,1H3 |
| Smiles | CCCC(=O)CCC1=C(C2=C(C=C(C(=O)C2=O)O)C(=C1O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients