[(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-17-acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate
| Internal ID | f607dd74-a32f-4692-8876-3039c4dc4667 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-17-acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate |
| SMILES (Canonical) | CC(C)C(C)C1(CC1C(C)C2CC(C3C2(C(C(C4C3C(C5C6(C4(CCC(C6)O)C)O5)O)O)OC(=O)C)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2[C@@H]([C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)O)OC(=O)C)C)OC(=O)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C |
| InChI | InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(39)29(33(21,25)9)41-19(6)36)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3/t16-,17+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+/m0/s1 |
| InChI Key | XGAPBCXFZLEDCW-OZSJZICBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O8 |
| Molecular Weight | 590.80 g/mol |
| Exact Mass | 590.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-17-acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f11416d0-858a-11ee-8e7b-63213d62f79d.jpg "2D Structure of [(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-17-acetyloxy-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-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 | 98.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.08% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.94% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.66% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.51% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.96% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.62% | 91.24% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.86% | 94.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.77% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.74% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.49% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.25% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.08% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.11% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.50% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.46% | 97.28% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.24% | 92.98% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.14% | 82.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.85% | 99.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.81% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.78% | 91.03% |
| CHEMBL204 | P00734 | Thrombin | 81.46% | 96.01% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.96% | 92.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.82% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.63% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.62% | 97.50% |
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.
| Glycosmis mauritiana |
| PubChem | 10995527 |
| LOTUS | LTS0208231 |
| wikiData | Q105008388 |