6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 20b6ddd6-53df-4ff1-b5e3-9b39d42d5787 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | CC(C(C(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O |
| SMILES (Isomeric) | CC(C(C(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O |
| InChI | InChI=1S/C30H42O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h10,15-17,20-21,25,31,34,36H,8-9,11-13H2,1-7H3,(H,37,38) |
| InChI Key | RRZCIJOEXYRBDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b2333200-8619-11ee-bac7-3bf520ed8b39.jpg "2D Structure of 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxohept-5-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.20% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.98% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.46% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.95% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.03% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.28% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.31% | 95.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.52% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.60% | 85.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.43% | 85.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.63% | 95.00% |
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.
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| There are no matching plants. |
| PubChem | 162815080 |
| LOTUS | LTS0070728 |
| wikiData | Q104196882 |