16-Hydroxycarnosol
PubChem CID: 44566424
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| Compound Synonyms | 16-hydroxycarnosol, (1R,8S,10S)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, (1R,8S,10S)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, CHEMBL491307, 149697-32-5 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWLHJCBZAWPKEY-NUDIBWDTSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.543 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.256 |
| Compound Name | 16-Hydroxycarnosol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.024222600000002 |
| Inchi | InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13-,14-,20+/m0/s1 |
| Smiles | CC(CO)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Pachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients