[(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate
PubChem CID: 54577123
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| Compound Synonyms | CHEMBL1824577 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | [(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFGFERPBWVNUAJ-RTBURBONSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.163 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.688 |
| Compound Name | [(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.022773488888889 |
| Inchi | InChI=1S/C21H26O6/c1-14(22)27-19(10-5-16-6-11-20(25)21(26)12-16)13-18(24)9-4-15-2-7-17(23)8-3-15/h2-3,6-8,11-12,18-19,23-26H,4-5,9-10,13H2,1H3/t18-,19-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)O)C[C@@H](CCC2=CC=C(C=C2)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