[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
Internal ID | b3f75eb6-b77b-45e3-b0ec-147a57ad1b78 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)OC[C@]1([C@H]2C[C@H]2[C@]3([C@@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)CO)C)O |
InChI | InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23+,24+,27+,29+,33+,34+,35-,36+/m1/s1 |
InChI Key | KDKIOCIPCJDWMT-WWLXEQEFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H42O10 |
Molecular Weight | 634.70 g/mol |
Exact Mass | 634.27779753 g/mol |
Topological Polar Surface Area (TPSA) | 157.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of [(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate 2D Structure of [(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/16745910-85f5-11ee-9627-71be51e3dc73.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 | 99.15% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.17% | 97.79% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.11% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
CHEMBL299 | P17252 | Protein kinase C alpha | 92.94% | 98.03% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.89% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.29% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.36% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.59% | 91.24% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.36% | 96.95% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.27% | 95.83% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.79% | 97.53% |
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.
Sarcandra glabra |
PubChem | 162955344 |
LOTUS | LTS0165899 |
wikiData | Q105139190 |