2-[[3-[2,5-Dihydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentan-2-yl]-2-hydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f486e29f-1b08-43a4-b58a-b5c34e5c6b84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[[3-[2,5-dihydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentan-2-yl]-2-hydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C3C(C)(CCC(C5(CCC(O5)C(C)(C)O)C)O)O)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C3C(C)(CCC(C5(CCC(O5)C(C)(C)O)C)O)O)O)C)C |
| InChI | InChI=1S/C36H64O11/c1-31(2)21-9-13-34(6)22(33(21,5)14-11-24(31)46-30-28(42)27(41)26(40)20(18-37)45-30)17-19(38)29(34)35(7,44)15-10-23(39)36(8)16-12-25(47-36)32(3,4)43/h19-30,37-44H,9-18H2,1-8H3 |
| InChI Key | KBWCXLKUIPNJBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H64O11 |
| Molecular Weight | 672.90 g/mol |
| Exact Mass | 672.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 2-[[3-[2,5-Dihydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentan-2-yl]-2-hydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/12128460-848e-11ee-82a7-9ddc388e114c.jpg "2D Structure of 2-[[3-[2,5-Dihydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentan-2-yl]-2-hydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.33% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.58% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.24% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.25% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.02% | 97.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.96% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.67% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.66% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.22% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.52% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.44% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.30% | 97.29% |
| CHEMBL268 | P43235 | Cathepsin K | 84.22% | 96.85% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.72% | 82.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.65% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.10% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.72% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.68% | 92.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.64% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.55% | 95.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.43% | 95.36% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.07% | 97.47% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.41% | 92.78% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.30% | 93.18% |
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.
| Adesmia aconcaguensis |
| PubChem | 163023679 |
| LOTUS | LTS0103975 |
| wikiData | Q105138568 |