18-Hydroxyferruginol
PubChem CID: 21582568
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| Compound Synonyms | 18-Hydroxyferruginol, CHEMBL197310, BDBM50483051, (4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P0C6X7, P18507 |
| Iupac Name | (4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSMYLYMVTJVQIR-SLFFLAALSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.378 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.045 |
| Compound Name | 18-Hydroxyferruginol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.130357781818182 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Torreya Nuncifera (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Torreya Yunnanensis (Plant) Rel Props:Reference: