[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate
Internal ID | 2cc75773-275c-477f-9ca9-97e3b8fce41b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate |
SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)OC(=O)C)C)O2)C(=C)C |
SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)C)O2)C(=C)C |
InChI | InChI=1S/C37H56O9/c1-18(2)27-22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(44-30-28(43-20(4)38)26(40)21(39)16-42-30)32(5,6)23(35)9-10-24(36)34(33,8)31(41)37(29,45-22)46-27/h19,21-31,39-41H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33-,34-,35-,36+,37+/m1/s1 |
InChI Key | SGRPEASUEYQPFC-LQQNVQPXSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C37H56O9 |
Molecular Weight | 644.80 g/mol |
Exact Mass | 644.39243336 g/mol |
Topological Polar Surface Area (TPSA) | 124.00 Ų |
XlogP | 5.60 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate 2D Structure of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/230eaa20-8559-11ee-a2de-23844fb3d67b.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.02% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.92% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.29% | 91.19% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.33% | 96.95% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.96% | 98.75% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.90% | 82.69% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.13% | 92.88% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.78% | 95.92% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.91% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.94% | 91.07% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.90% | 89.34% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.70% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.18% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.48% | 92.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.76% | 97.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.47% | 93.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.17% | 94.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.54% | 95.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.80% | 91.49% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.61% | 89.50% |
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 vaginata |
Taxus cuspidata |
PubChem | 162870505 |
LOTUS | LTS0078686 |
wikiData | Q105166543 |