(9-Acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate
| Internal ID | 88df5d01-3ef2-44e6-b678-e9802d87ed3e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | (9-acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate |
| SMILES (Canonical) | CCC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)CC)C |
| SMILES (Isomeric) | CCC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)CC)C |
| InChI | InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(41-18(3)35)33(6)29(31(22,4)12-11-23(32)43-26(37)8-2)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3 |
| InChI Key | KVOOWOAVSBWHFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H41NO10 |
| Molecular Weight | 611.70 g/mol |
| Exact Mass | 611.27304650 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/88edcc80-85bd-11ee-9162-8ffdc86b82cf.jpg "2D Structure of (9-Acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 98.49% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.47% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.94% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.61% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.84% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.10% | 92.62% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.17% | 88.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 86.19% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.96% | 97.79% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.52% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.37% | 88.84% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.97% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.61% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.29% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 85098015 |
| LOTUS | LTS0078003 |
| wikiData | Q104170637 |