6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-2-methyl-3-methylideneheptanoic acid
| Internal ID | 838ace4e-27f8-49f8-ad66-9e8fba5775e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O8/c1-22(23(2)32(42)43)9-10-24(21-38)25-13-17-37(8)27-11-12-28-33(3,4)29(45-31(41)20-34(5,44)19-30(39)40)15-16-35(28,6)26(27)14-18-36(25,37)7/h23-25,28-29,38,44H,1,9-21H2,2-8H3,(H,39,40)(H,42,43) |
| InChI Key | WOAOVYIRRFOGFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58O8 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a72568d0-842d-11ee-afd0-7db839adf9d5.jpg "2D Structure of 6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-2-methyl-3-methylideneheptanoic 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 | 98.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.36% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.20% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.81% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.34% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.41% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.27% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.74% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.02% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.99% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.71% | 82.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.15% | 96.90% |
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 | 162815046 |
| LOTUS | LTS0184374 |
| wikiData | Q104200463 |