Hipposulfate C
| Internal ID | bb1fa958-2880-4e77-9bd5-66a3c2914ccf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(E)-2-[3-(furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-enyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28)/b20-8+ |
| InChI Key | MSQUWENCRGKHFA-DNTJNYDQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40O5S |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25964555 g/mol |
| Topological Polar Surface Area (TPSA) | 85.10 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEMBL400961 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9614 | 96.14% |
| Caco-2 | - | 0.5956 | 59.56% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4244 | 42.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7821 | 78.21% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8633 | 86.33% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein substrate | + | 0.6402 | 64.02% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.7241 | 72.41% |
| CYP2C9 inhibition | - | 0.7302 | 73.02% |
| CYP2C19 inhibition | - | 0.6878 | 68.78% |
| CYP2D6 inhibition | - | 0.8627 | 86.27% |
| CYP1A2 inhibition | - | 0.7320 | 73.20% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.5888 | 58.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9563 | 95.63% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | - | 0.7327 | 73.27% |
| Skin corrosion | - | 0.8227 | 82.27% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8444 | 84.44% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7262 | 72.62% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6153 | 61.53% |
| Estrogen receptor binding | + | 0.6625 | 66.25% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6677 | 66.77% |
| Aromatase binding | + | 0.6111 | 61.11% |
| PPAR gamma | + | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.39% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.58% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.41% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.79% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.37% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
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 | 44445659 |
| LOTUS | LTS0212904 |
| wikiData | Q105171351 |