Ventiloquinone I
PubChem CID: 136117849
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| Compound Synonyms | Ventiloquinone I, CHEMBL477725 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,10-dihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWHXRHUUNCIKQF-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.942 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.741 |
| Compound Name | Ventiloquinone I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2484657818181826 |
| Inchi | InChI=1S/C16H16O6/c1-6-4-8-5-9-11(13(18)10(8)7(2)22-6)14(19)15(20)16(21-3)12(9)17/h5-7,18,20H,4H2,1-3H3 |
| Smiles | CC1CC2=CC3=C(C(=C2C(O1)C)O)C(=O)C(=C(C3=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients