[10-Acetyloxy-3-(1-bromo-2-hydroxyethyl)-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate
| Internal ID | f81847bd-96d7-4c14-b4b9-0fea51a74743 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | [10-acetyloxy-3-(1-bromo-2-hydroxyethyl)-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CC(=C)C2CC(C3CC(CC=C3C2(CC1OC(=O)C)C)(C)C(CO)Br)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC1CC(=C)C2CC(C3CC(CC=C3C2(CC1OC(=O)C)C)(C)C(CO)Br)O |
| InChI | InChI=1S/C38H63BrO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)45-33-22-27(2)31-23-32(42)29-24-37(4,35(39)26-40)21-20-30(29)38(31,5)25-34(33)44-28(3)41/h20,29,31-35,40,42H,2,6-19,21-26H2,1,3-5H3 |
| InChI Key | KFROHBBVEXISDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H63BrO6 |
| Molecular Weight | 695.80 g/mol |
| Exact Mass | 694.38080 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of [10-Acetyloxy-3-(1-bromo-2-hydroxyethyl)-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/94f02990-81e1-11ee-9d7c-cfb9e729f029.jpg "2D Structure of [10-Acetyloxy-3-(1-bromo-2-hydroxyethyl)-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate")
| 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 | 99.32% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.09% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.67% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.28% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.00% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.83% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.75% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.68% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.65% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.55% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.03% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.56% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.64% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.63% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.44% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.09% | 93.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.53% | 94.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.91% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.74% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.37% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.91% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.16% | 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.
| Dioscorea bulbifera |
| Dioscorea pentaphylla |
| PubChem | 14587413 |
| LOTUS | LTS0211769 |
| wikiData | Q105219086 |