rel-4-((3R,5S)-3,5-Dihydroxy-7-(4-hydroxyphenyl)heptyl)benzene-1,2-diol
PubChem CID: 53387510
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| Compound Synonyms | CHEMBL1824567, rel-4-((3R,5S)-3,5-Dihydroxy-7-(4-hydroxyphenyl)heptyl)benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | 4-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLTITIJKWVRJMS-DLBZAZTESA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.68 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.465 |
| Compound Name | rel-4-((3R,5S)-3,5-Dihydroxy-7-(4-hydroxyphenyl)heptyl)benzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5761552 |
| Inchi | InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17+/m0/s1 |
| Smiles | C1=CC(=CC=C1CC[C@@H](C[C@@H](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 Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all