methyl (2S)-2-[(1S,2R,3S,4S,5R,6R,8R,10S,13R,14R,17R,18S)-13-(furan-3-yl)-1,3,8-trihydroxy-4,6,14-trimethyl-7,11-dioxo-9,12-dioxahexacyclo[8.7.1.13,6.02,8.04,17.014,18]nonadecan-5-yl]-2-hydroxyacetate
Internal ID | db88c392-1cbb-4e22-9fc9-2fa78c89f2c7 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
IUPAC Name | methyl (2S)-2-[(1S,2R,3S,4S,5R,6R,8R,10S,13R,14R,17R,18S)-13-(furan-3-yl)-1,3,8-trihydroxy-4,6,14-trimethyl-7,11-dioxo-9,12-dioxahexacyclo[8.7.1.13,6.02,8.04,17.014,18]nonadecan-5-yl]-2-hydroxyacetate |
SMILES (Canonical) | CC12CCC3C4(C(C5(CC4(C6C3(C1C(C(=O)OC2C7=COC=C7)OC6(C5=O)O)O)O)C)C(C(=O)OC)O)C |
SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@]3([C@@H]1[C@@H](C(=O)O[C@H]2C7=COC=C7)O[C@]6(C5=O)O)O)O)C)[C@@H](C(=O)OC)O)C |
InChI | InChI=1S/C27H32O11/c1-22-7-5-12-24(3)15(13(28)18(29)35-4)23(2)10-25(24,32)20-26(12,33)16(22)14(38-27(20,34)21(23)31)19(30)37-17(22)11-6-8-36-9-11/h6,8-9,12-17,20,28,32-34H,5,7,10H2,1-4H3/t12-,13+,14+,15+,16-,17+,20+,22-,23-,24-,25+,26+,27-/m1/s1 |
InChI Key | HYZVMOOBXLITPQ-RXOXPVBNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H32O11 |
Molecular Weight | 532.50 g/mol |
Exact Mass | 532.19446183 g/mol |
Topological Polar Surface Area (TPSA) | 173.00 Ų |
XlogP | -0.20 |
There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(1S,2R,3S,4S,5R,6R,8R,10S,13R,14R,17R,18S)-13-(furan-3-yl)-1,3,8-trihydroxy-4,6,14-trimethyl-7,11-dioxo-9,12-dioxahexacyclo[8.7.1.13,6.02,8.04,17.014,18]nonadecan-5-yl]-2-hydroxyacetate 2D Structure of methyl (2S)-2-[(1S,2R,3S,4S,5R,6R,8R,10S,13R,14R,17R,18S)-13-(furan-3-yl)-1,3,8-trihydroxy-4,6,14-trimethyl-7,11-dioxo-9,12-dioxahexacyclo[8.7.1.13,6.02,8.04,17.014,18]nonadecan-5-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/0e3706f0-857c-11ee-b086-0fb8f5a48ca9.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.73% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.90% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.69% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.66% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.78% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.52% | 83.82% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.31% | 100.00% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.13% | 94.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.18% | 93.03% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
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.
Hypoestes purpurea |
Jatropha gossypiifolia |
Juniperus chinensis |
Khaya ivorensis |
Linum corymbulosum |
PubChem | 163104364 |
LOTUS | LTS0185129 |
wikiData | Q104964677 |