[3,14-Dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | 4d412da6-c25a-4520-9550-42ad439a206f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [3,14-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2(C1(CCC3C2CC(C4C3(CCC(C4)O)C)OC(=O)C)C)O |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2(C1(CCC3C2CC(C4C3(CCC(C4)O)C)OC(=O)C)C)O |
| InChI | InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3 |
| InChI Key | LGXBJXQQHGNJEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O4 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [3,14-Dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/66f9deb0-85cb-11ee-81c2-ff7bf3c09cf1.jpg "2D Structure of [3,14-Dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 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 | 98.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.60% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.03% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.81% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.25% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.16% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.47% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.73% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.10% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.48% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.43% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.41% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.27% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.73% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.36% | 97.86% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.93% | 95.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.88% | 98.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.56% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.26% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.10% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.83% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.42% | 95.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.36% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 80.28% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.28% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.24% | 93.56% |
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.
| Kalanchoe pinnata |
| PubChem | 162898172 |
| LOTUS | LTS0108601 |
| wikiData | Q105151614 |