Isotorachrysone
PubChem CID: 10422011
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| Compound Synonyms | isotorachrysone, 1-(1,6-dihydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone, CHEMBL453756, SCHEMBL16226209, 8-Methoxy-3-methylnaphthalene-1,6-diol |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(1,6-dihydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHEPMMCLXBHCRW-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.373 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.576 |
| Compound Name | Isotorachrysone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5548355111111105 |
| Inchi | InChI=1S/C14H14O4/c1-7-4-9-5-10(16)6-11(18-3)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 |
| Smiles | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Nakaharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all