3-[5-hydroxy-4a,8-dimethyl-2-(5,7,9,11-tetrahydroxy-10,12-dimethyltridec-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
| Internal ID | a0e4e7c7-9d7c-42a9-a913-282a664e8c35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[5-hydroxy-4a,8-dimethyl-2-(5,7,9,11-tetrahydroxy-10,12-dimethyltridec-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O7/c1-17(2)29(36)21(6)26(34)16-23(33)15-22(32)10-8-18(3)24-12-13-31(7)27(35)11-9-19(4)28(31)25(24)14-20(5)30(37)38/h8,12-14,17,19,21-29,32-36H,9-11,15-16H2,1-7H3,(H,37,38) |
| InChI Key | PILPNQGIZUOIFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O7 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3-[5-hydroxy-4a,8-dimethyl-2-(5,7,9,11-tetrahydroxy-10,12-dimethyltridec-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f00a520-8579-11ee-811b-63205f3376e4.jpg "2D Structure of 3-[5-hydroxy-4a,8-dimethyl-2-(5,7,9,11-tetrahydroxy-10,12-dimethyltridec-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic 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 | 98.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.47% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.19% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.11% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.56% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.45% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.71% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.58% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.43% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.17% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.86% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.15% | 91.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.93% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.83% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.82% | 85.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.33% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
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 | 162816160 |
| LOTUS | LTS0044261 |
| wikiData | Q104194856 |