[3,5,6,15-Tetrahydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
| Internal ID | 5372be7f-f26b-49c2-a983-d1caa5d42af0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [3,5,6,15-tetrahydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | CC(C)CCCC(C)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)COC(=O)C)O |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)COC(=O)C)O |
| InChI | InChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3 |
| InChI Key | JHOOMRTVCYMNBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O6 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [3,5,6,15-Tetrahydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4b988870-8545-11ee-a35b-213888c92a40.jpg "2D Structure of [3,5,6,15-Tetrahydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate")
| 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 | 99.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.45% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.19% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.09% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.81% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.22% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.77% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.67% | 89.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.50% | 99.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.37% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.24% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.52% | 94.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.30% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.96% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.93% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.42% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.88% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.67% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.25% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.35% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.09% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.72% | 98.10% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.62% | 91.65% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.15% | 89.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.02% | 95.93% |
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 | 85136096 |
| LOTUS | LTS0081627 |
| wikiData | Q105128128 |