(5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
PubChem CID: 13347313
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| Compound Synonyms | Platyphyllonol, 41137-85-3, (S)-1,7-Bis(4-hydroxyphenyl)-5-hydroxyheptan-3-one, 5-Hydroxyplatyphyllone M, (5S)-5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE, (S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one, platyphyllone, (5S)-5-Hydroxy-1,7-bis(4-hydroxyphenyl)-3-heptanone, Platyphyllone, CHEMBL1087992, SCHEMBL12659723, HY-N3042, AKOS032962417, FS-9872, DA-49853, CS-0023076, (5s)-5-hydroxy-1,7-bis-(4-hydroxyphenyl)-3-heptanone, 826-202-6 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., O42713 |
| Iupac Name | (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBFSUZGUYFFWGY-SFHVURJKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.446 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.365 |
| Compound Name | (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3860491565217394 |
| Inchi | InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1 |
| Smiles | C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db: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 Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all