(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
| Internal ID | 637529fe-5d1b-41fd-87bd-6edcbcc0883d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| InChI | InChI=1S/C36H62O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-30,37-44H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29-,30-,33+,34-,35+,36+/m0/s1 |
| InChI Key | BNLZRGXSUIQLIM-MZQXVUNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/85f385f0-8465-11ee-bd1b-6171b7843243.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.48% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.46% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.18% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.01% | 95.58% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 93.18% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.09% | 97.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.75% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.28% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.82% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.17% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 89.08% | 92.78% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.99% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.26% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.84% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.70% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.78% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.85% | 82.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.69% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.47% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.26% | 90.24% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.24% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.84% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.49% | 98.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.38% | 99.43% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.19% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.95% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.67% | 97.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.30% | 95.36% |
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma | 81.83% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.78% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 81.42% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.55% | 91.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.54% | 97.29% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.31% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.03% | 92.88% |
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.
| Dysoxylum cumingianum |
| PubChem | 162967751 |
| LOTUS | LTS0198442 |
| wikiData | Q104938881 |