7alpha-Hydroxydehydroabietinol
PubChem CID: 21626425
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| Compound Synonyms | 7alpha-hydroxydehydroabietinol, CHEMBL599790, 9, A-Hydroxydehydroabietyl alcohol, 26920-04-7 |
|---|---|
| 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 | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PORHOKHIMOFMMH-FUMNGEBKSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.204 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.406 |
| Compound Name | 7alpha-Hydroxydehydroabietinol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.538157781818183 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18+,19+,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all