3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
| Internal ID | 68cc866d-eebb-4c80-a32a-52fcf67946ac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| SMILES (Canonical) | CC1C=CC2CC(CCC2C1CCC(=O)O)(C)O |
| SMILES (Isomeric) | C[C@H]1C=C[C@H]2C[C@@](CC[C@@H]2[C@H]1CCC(=O)O)(C)O |
| InChI | InChI=1S/C15H24O3/c1-10-3-4-11-9-15(2,18)8-7-13(11)12(10)5-6-14(16)17/h3-4,10-13,18H,5-9H2,1-2H3,(H,16,17)/t10-,11-,12-,13-,15-/m0/s1 |
| InChI Key | JCBGMXDVXDFMAS-CXOVXGEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/85dbf5c0-858f-11ee-a107-354aa2885fbc.jpg "2D Structure of 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.74% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.41% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.92% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.83% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.18% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 11032364 |
| LOTUS | LTS0129263 |
| wikiData | Q105124702 |