(3S,4R)-4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
| Internal ID | ed6a4b1f-3850-4beb-a65a-ea40adc63456 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (3S,4R)-4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC1(C2CCC(=C)C(C2(CCC1O)C)COC(C(CC(=O)O)C(=O)OC)C(=O)OC)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)OC)C(=O)OC)(C)C)O |
| InChI | InChI=1S/C23H36O8/c1-13-7-8-16-22(2,3)17(24)9-10-23(16,4)15(13)12-31-19(21(28)30-6)14(11-18(25)26)20(27)29-5/h14-17,19,24H,1,7-12H2,2-6H3,(H,25,26)/t14-,15-,16-,17-,19+,23+/m0/s1 |
| InChI Key | PQGXHMLBJNDKCJ-QACIXCRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O8 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (3S,4R)-4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b5c0d230-87b9-11ee-8028-d10d7d8dd313.jpg "2D Structure of (3S,4R)-4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.88% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.59% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 89.80% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.85% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.38% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.28% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 84.21% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.41% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.30% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.91% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.89% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.04% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.73% | 92.50% |
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 | 101549073 |
| LOTUS | LTS0062029 |
| wikiData | Q105213227 |