2-[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
Internal ID | ea09e906-c4f2-4354-86a8-123b4dc96ac8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 2-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate |
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)OC(=O)C |
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)OC(=O)C |
InChI | InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)39)48-37(47-20)26(17)33(7)11-12-36-16-35(36)10-9-23(45-29-25(42)24(41)21(15-38)44-29)31(3,4)22(35)14-19(40)27(36)34(33,8)30(37)43/h17,19-30,38,40-43H,9-16H2,1-8H3 |
InChI Key | OHHSWGTUSDDMKW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H58O11 |
Molecular Weight | 678.80 g/mol |
Exact Mass | 678.39791266 g/mol |
Topological Polar Surface Area (TPSA) | 164.00 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of 2-[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate 2D Structure of 2-[9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d1dcf3e0-8534-11ee-afec-555d6b3ec59c.jpg)
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 | 98.28% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.85% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.50% | 89.34% |
CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.66% | 96.95% |
CHEMBL220 | P22303 | Acetylcholinesterase | 89.66% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.24% | 97.79% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.32% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.11% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.09% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.09% | 92.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.91% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.41% | 95.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.89% | 89.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.64% | 96.61% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.58% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.71% | 94.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.25% | 91.19% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.36% | 98.75% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.07% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.93% | 100.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.55% | 97.05% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.45% | 95.71% |
CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
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.
Actaea simplex |
PubChem | 162869509 |
LOTUS | LTS0270206 |
wikiData | Q105192087 |