[(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
Internal ID | 01530853-921b-475a-b9cd-d4b8ed8ef550 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | [(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate |
SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)O)[C@H](C(C)(C)O)OC(=O)C |
InChI | InChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20+,21-,22+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1 |
InChI Key | FTUCJLKRCLNNPB-RDHHDNKASA-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) | 175.00 Ų |
XlogP | 2.50 |
There are no found synonyms. |
![2D Structure of [(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate 2D Structure of [(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f230c480-8438-11ee-8996-412658fb988a.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 | 98.90% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.34% | 97.21% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.11% | 97.14% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.87% | 92.88% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.06% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.58% | 93.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.84% | 96.95% |
CHEMBL5028 | O14672 | ADAM10 | 86.78% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.00% | 82.69% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.70% | 85.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.31% | 91.07% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.10% | 95.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.08% | 98.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.62% | 97.28% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.54% | 89.34% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.53% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.20% | 100.00% |
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 |
Artemisia vulgaris subsp. vulgaris |
Bidens bipinnata |
Bidens pilosa |
Microglossa pyrifolia |
Phoebe grandis |
PubChem | 100936496 |
LOTUS | LTS0082993 |
wikiData | Q105290978 |