Hirsutanone
PubChem CID: 637394
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| Compound Synonyms | Hirsutenone, Hirsutanone, 41137-87-5, Dehydrohirsutanonol, (E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one, VQ04K2MMM5, 1,7-Bis-(3,4-dihydroxyphenyl)-4-hepten-3-one, (4E)-1,7-Bis(3,4-dihydroxyphenyl)-4-hepten-3-one, UNII-VQ04K2MMM5, DTXSID00873736, (4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one, 4-hepten-3-one, 1,7-bis(3,4-dihydroxyphenyl)-, (4E)-, 1,7-Di-(3',4'-dihydroxyphenyl)-4-hepten-3-one, 1,7-Bis-(3,4-dihydroxy-phenyl)-hept-4-en-3-one, CHEMBL464274, SCHEMBL1225021, CHEBI:183478, DTXCID201012024, (4E)-1,7-Bis(3,4-dihydroxyphenyl)-4-hepten-3-one, 1,7-Bis-(3,4-dihydroxyphenyl)-4-hepten-3-one, Hirsutanone, HY-N4042, BDBM50478445, AKOS040761834, FS-9874, Hirsutenone, >=95% (LC/MS-ELSD), DA-64170, CS-0024513, G14088, (4E)-1,7-di-(3',4'-dihydroxyphenyl)-4-hepten-3-one, 803-884-3 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17252, n.a. |
| Iupac Name | (E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWHYFMQKJYFLCC-DUXPYHPUSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -2.953 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.841 |
| Compound Name | Hirsutanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7305568 |
| Inchi | InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+ |
| Smiles | C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Viscum Cruciatum (Plant) Rel Props:Source_db:npass_chem_all