[9-Acetyloxy-4-hydroxy-6,6,10,16-tetramethyl-17-oxo-2-[(5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-3,12-dioxapentacyclo[13.2.1.01,11.05,10.011,13]octadecan-8-yl] acetate
| Internal ID | fbd09ac0-bf9e-4b20-b7e9-ebcb228c9960 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [9-acetyloxy-4-hydroxy-6,6,10,16-tetramethyl-17-oxo-2-[(5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-3,12-dioxapentacyclo[13.2.1.01,11.05,10.011,13]octadecan-8-yl] acetate |
| SMILES (Canonical) | CC1C2CC3C4(O3)C5(C(C(OC(C4(C2)C1=O)OC6CC7CC8(C6C9(CCCC(C9CC8)(C)C)C)C(=O)C7=C)O)C(CC(C5OC(=O)C)OC(=O)C)(C)C)C |
| SMILES (Isomeric) | CC1C2CC3C4(O3)C5(C(C(OC(C4(C2)C1=O)OC6CC7CC8(C6C9(CCCC(C9CC8)(C)C)C)C(=O)C7=C)O)C(CC(C5OC(=O)C)OC(=O)C)(C)C)C |
| InChI | InChI=1S/C44H62O10/c1-21-25-16-27(31-40(9)14-11-13-38(5,6)29(40)12-15-42(31,18-25)33(21)47)52-37-43-19-26(22(2)34(43)48)17-30-44(43,54-30)41(10)32(36(49)53-37)39(7,8)20-28(50-23(3)45)35(41)51-24(4)46/h22,25-32,35-37,49H,1,11-20H2,2-10H3 |
| InChI Key | HJZKIIZGWSZZFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H62O10 |
| Molecular Weight | 751.00 g/mol |
| Exact Mass | 750.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of [9-Acetyloxy-4-hydroxy-6,6,10,16-tetramethyl-17-oxo-2-[(5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-3,12-dioxapentacyclo[13.2.1.01,11.05,10.011,13]octadecan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c36cd030-847e-11ee-ad21-953f378392cb.jpg "2D Structure of [9-Acetyloxy-4-hydroxy-6,6,10,16-tetramethyl-17-oxo-2-[(5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-3,12-dioxapentacyclo[13.2.1.01,11.05,10.011,13]octadecan-8-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.27% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.55% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.04% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.85% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.94% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.69% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.23% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.33% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.76% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.52% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.02% | 94.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.21% | 83.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.82% | 94.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.13% | 95.36% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.02% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.99% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.31% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.20% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.18% | 96.38% |
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.
| Jungermannia exsertifolia |
| PubChem | 73999139 |
| LOTUS | LTS0069798 |
| wikiData | Q105029545 |