[2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
| Internal ID | da9efacf-6e1f-487b-86e1-32703c8fc845 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)O |
| InChI | InChI=1S/C38H64O11/c1-19(2)23(41)13-17-37(8,46)22-12-15-35(6)21(22)10-11-26-36(35,7)16-14-25-34(4,5)32(29(44)31(45)38(25,26)9)49-33-30(47-20(3)40)28(43)27(42)24(18-39)48-33/h21-33,39,41-46H,1,10-18H2,2-9H3 |
| InChI Key | UESHZOAAHHTDCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H64O11 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/370497d0-8629-11ee-a59f-5f2eb08ab5ec.jpg "2D Structure of [2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate")
| 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 | 99.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.00% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.20% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.15% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.98% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.08% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.95% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.59% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.90% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.64% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.80% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.65% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.12% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.01% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.59% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.58% | 92.50% |
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.
| Rhoiptelea chiliantha |
| PubChem | 85229058 |
| LOTUS | LTS0077018 |
| wikiData | Q105271116 |