Hirsutanonol
PubChem CID: 9928190
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| Compound Synonyms | Hirsutanonol, 41137-86-4, (5S)-1,7-BIS(3,4-DIHYDROXYPHENYL)-5-HYDROXYHEPTAN-3-ONE, DTXSID20873738, (5s)-1,7-bis-(3,4-dihydroxyphenyl)-5-hydroxyheptane-3-one, CHEMBL455297, SCHEMBL1894697, DTXCID601012026, GLXC-17688, 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxy-, (S)-, (5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxy-3-heptanone, (5S)-Hirsutanonol, HY-N4044, BDBM50478447, AKOS032962433, FS-9873, CS-0024518, (S)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one, 834-242-0 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P17252 |
| Iupac Name | (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVIYWFBLVAFZID-AWEZNQCLSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.878 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.38 |
| Compound Name | Hirsutanonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1062498 |
| Inchi | InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m0/s1 |
| Smiles | C1=CC(=C(C=C1CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all