(1S,2R,5R,7S,8R,9R,10R,13R,14S,15R,18S)-7-hydroxy-2,6,6,9-tetramethyl-15-prop-1-en-2-yl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,8-dicarboxylic acid
| Internal ID | 4074764e-e32d-4d01-93d7-f752a185b32d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,5R,7S,8R,9R,10R,13R,14S,15R,18S)-7-hydroxy-2,6,6,9-tetramethyl-15-prop-1-en-2-yl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,8-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O12/c1-16(2)17-9-12-35(31(46)48-29-26(40)25(39)24(38)19(15-37)47-29)13-14-36(30(44)45)18(22(17)35)7-8-21-33(36,5)11-10-20-32(3,4)27(41)23(28(42)43)34(20,21)6/h17-27,29,37-41H,1,7-15H2,2-6H3,(H,42,43)(H,44,45)/t17-,18+,19+,20-,21-,22-,23+,24+,25-,26+,27-,29-,33+,34-,35-,36+/m0/s1 |
| InChI Key | BYLFJKWGLXIRHU-ZGXNZPFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H54O12 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,7S,8R,9R,10R,13R,14S,15R,18S)-7-hydroxy-2,6,6,9-tetramethyl-15-prop-1-en-2-yl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9b26f800-864d-11ee-b239-4f70cc86f126.jpg "2D Structure of (1S,2R,5R,7S,8R,9R,10R,13R,14S,15R,18S)-7-hydroxy-2,6,6,9-tetramethyl-15-prop-1-en-2-yl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-1,8-dicarboxylic acid")
| 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 | 97.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.22% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.96% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.85% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.16% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.66% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.98% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.37% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.33% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.10% | 97.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.68% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.25% | 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.
To see more specific details click the taxa you are interested in.
| Hovenia trichocarpa |
| PubChem | 163020919 |
| LOTUS | LTS0175148 |
| wikiData | Q104949478 |