[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
| Internal ID | 07ef6f49-adc5-4e9b-bd98-c4405dffeb56 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)CC(=O)CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C |
| InChI | InChI=1S/C30H50O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-20,22-25H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | PUDVSKBDQKPJFV-PAEBMLBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O9S2 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.28962552 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/76bd5120-85a4-11ee-81fd-69564724188a.jpg "2D Structure of [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.00% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.55% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.66% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.00% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.88% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.50% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.29% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.74% | 82.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.59% | 91.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.58% | 94.66% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.04% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.27% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.06% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.99% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.96% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.40% | 92.86% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.17% | 90.24% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.87% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.38% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 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.
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| There are no matching plants. |
| PubChem | 10416409 |
| LOTUS | LTS0211262 |
| wikiData | Q105215028 |