9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,5-diol
| Internal ID | 3c487a88-e615-4624-b906-8e4bebfbdc22 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,5-diol |
| SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC(C6C4(C3O)C)O)(C)C)OC8C(C(C(O8)CO)O)O)C)O2)C(C)(C)O |
| SMILES (Isomeric) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC(C6C4(C3O)C)O)(C)C)OC8C(C(C(O8)CO)O)O)C)O2)C(C)(C)O |
| InChI | InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)24(16)31(6)10-11-34-15-33(34)9-8-21(43-27-23(39)22(38)19(14-36)42-27)29(2,3)20(33)13-17(37)25(34)32(31,7)28(35)40/h16-28,36-41H,8-15H2,1-7H3 |
| InChI Key | AJAMVFYOMZHPSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O10 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/bff373d0-852f-11ee-b2a1-cba3aa47f9c4.jpg "2D Structure of 9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,5-diol")
| 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 | 97.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.23% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.62% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.32% | 85.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.42% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.46% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.81% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.93% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.66% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.98% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.94% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.60% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.75% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.67% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.26% | 99.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.94% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.18% | 97.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.13% | 97.53% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.85% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.56% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.09% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.06% | 93.04% |
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.
| Actaea simplex |
| PubChem | 163103125 |
| LOTUS | LTS0234443 |
| wikiData | Q104913066 |