Centrolobol
PubChem CID: 11771038
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| Compound Synonyms | Centrolobol, 30359-01-4, (-)-centrolobol, 4-[(5R)-5-Hydroxy-7-(4-hydroxyphenyl)heptyl]phenol, 3-Heptanol, 1,7-bis(p-hydroxyphenyl)-, (R)-(-)-, CHEMBL462922, SCHEMBL13698042, DTXSID40873755, HY-N3564, AKOS032962419, FS-9733, DA-68935, CS-0023850, 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol, Benzenepentanol, 4-hydroxy--[2-(4-hydroxyphenyl)ethyl]-, (R)-, (R)-4-Hydroxy--[2-(4-hydroxyphenyl)ethyl]benzenepentanol, (-)-Centrolobol, Centrolobol, (-)- |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYJAYWZGEZOHRU-QGZVFWFLSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.7 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.421 |
| Compound Name | Centrolobol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.362703963636363 |
| Inchi | InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCCC[C@H](CCC2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Nikoense (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all