Hardwickiol
PubChem CID: 44576133
Connections displayed (default: 10).
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| Compound Synonyms | hardwickiol, CHEMBL519662 |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQRXYOHAFOQXMN-XCLNPWKQSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.731 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.084 |
| Compound Name | Hardwickiol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.800921418181818 |
| Inchi | InChI=1S/C20H30O2/c1-15-7-10-20(3)17(13-21)5-4-6-18(20)19(15,2)11-8-16-9-12-22-14-16/h5,9,12,14-15,18,21H,4,6-8,10-11,13H2,1-3H3/t15-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all