(1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol
| Internal ID | 900aa8e1-9fa9-4ba5-8760-28a6450048f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H88O23/c1-22(2)23(3)16-31-51(9,65)40-24-10-11-29-48(6)14-13-30(47(4,5)28(48)12-15-49(29,7)50(24,8)46(64)53(40,67)76-31)72-43-38(32(58)25(57)19-68-43)74-44-39(75-42-36(62)35(61)33(59)26(17-54)70-42)37(34(60)27(18-55)71-44)73-45-41(63)52(66,20-56)21-69-45/h22,24-46,54-67H,3,10-21H2,1-2,4-9H3/t24-,25+,26-,27-,28+,29-,30+,31-,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,48+,49-,50+,51+,52-,53-/m1/s1 |
| InChI Key | SARRKODOBXOCGZ-BKMSQGFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H88O23 |
| Molecular Weight | 1093.20 g/mol |
| Exact Mass | 1092.57163905 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1a93d0a0-853d-11ee-a6df-5139e5d3913b.jpg "2D Structure of (1R,2R,3R,4R,6R,7R,8S,9R,12R,13R,16S,18R)-16-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,7,13,17,17-hexamethyl-6-(3-methyl-2-methylidenebutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol")
| 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 | 98.65% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.44% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.67% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.25% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.57% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.52% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.46% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.32% | 97.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.99% | 95.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.66% | 97.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.47% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.24% | 94.75% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 88.66% | 96.69% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.13% | 92.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.82% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.89% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.49% | 92.62% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.12% | 97.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.50% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.48% | 90.08% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.08% | 96.21% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.02% | 91.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.72% | 95.83% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.70% | 98.75% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.94% | 99.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.12% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
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.
| Sarcomphalus joazeiro |
| PubChem | 10843795 |
| LOTUS | LTS0221085 |
| wikiData | Q104667073 |