Pisonivanone
PubChem CID: 53262726
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| Compound Synonyms | pisonivanone, CHEBI:67364, CHEMBL1802144, DTXSID101127507, (2S)-5,7,2'-trihydroxy-8-methylflavanone, Q27135822, (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydro-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-, (2S)-, 1307255-88-4 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEHDRAXGPBPQKE-AWEZNQCLSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.663 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.75 |
| Compound Name | Pisonivanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7043117428571426 |
| Inchi | InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 |
| Smiles | CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all