(2R)-2-[(3S,6R)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
| Internal ID | 8b99f5b8-9e8f-4c61-92ce-03324a2bee95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (2R)-2-[(3S,6R)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3(CCC(OO3)C(C)C(=O)O)C)CCCC2=C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@]3(CC[C@H](OO3)[C@@H](C)C(=O)O)C)CCCC2=C)C |
| InChI | InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26)/t17-,18-,19+,20+,22+,23+,24+/m1/s1 |
| InChI Key | SQNNYRWDFNZPBJ-FMWKKIILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3S,6R)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3eb9590-860c-11ee-9429-b975de2a8468.jpg "2D Structure of (2R)-2-[(3S,6R)-6-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.06% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.85% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.15% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.41% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 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 | 45268798 |
| LOTUS | LTS0086403 |
| wikiData | Q105258223 |