3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-5,5,8a-trimethyl-2-methylidene-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
| Internal ID | 98af56c4-9ba3-475d-bb01-8a0db35b0fa5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-5,5,8a-trimethyl-2-methylidene-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| SMILES (Canonical) | CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OCC4C(C(C(O4)O)O)O)C)(C)CCC(=O)O)C(=C)C |
| SMILES (Isomeric) | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC[C@@H]4[C@@H]([C@H]([C@@H](O4)O)O)O)C)(C)CCC(=O)O)C(=C)C |
| InChI | InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(36)37)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)41-19-26-30(38)31(39)32(40)42-26/h9,23-28,30-32,38-40H,1,4,10-19H2,2-3,5-8H3,(H,36,37)/t23-,24-,25-,26+,27-,28-,30-,31+,32+,34-,35+/m0/s1 |
| InChI Key | RZTSHMQCYJOXGT-RYEIPIAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O7 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-5,5,8a-trimethyl-2-methylidene-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/787dc250-8511-11ee-a368-67b04dc7b659.jpg "2D Structure of 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-5,5,8a-trimethyl-2-methylidene-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.30% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.91% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
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 | 163190523 |
| LOTUS | LTS0074870 |
| wikiData | Q105248586 |