[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
| Internal ID | 9c6b0819-7dd6-4bdf-8188-1d49fc42bed3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26+,27-,28+,29-,33-,36+,37+,38-,39-/m0/s1 |
| InChI Key | XCIUFBDNARZOSJ-POAOYHOGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H65NO11 |
| Molecular Weight | 723.90 g/mol |
| Exact Mass | 723.45576189 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a9268c0-868d-11ee-beec-211afe50fa3e.jpg "2D Structure of [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate")
| 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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.40% | 95.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.34% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.50% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.78% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 87.36% | 80.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.21% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.07% | 86.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.14% | 98.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.05% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.92% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.64% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.50% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.14% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.03% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.39% | 98.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.76% | 89.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.72% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.20% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.98% | 95.36% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.75% | 99.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.74% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.69% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.33% | 89.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 162927038 |
| LOTUS | LTS0131897 |
| wikiData | Q105325169 |