Halisulfate 9
| Internal ID | a6f450af-01ab-4874-8d0e-3dff535b7083 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate |
| SMILES (Canonical) | CC1CCC2C(=CCCC2(C)C)C1(C)CCC(CCCC3=CC(=O)OC3)COS(=O)(=O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC3=CC(=O)OC3)COS(=O)(=O)O |
| InChI | InChI=1S/C25H40O6S/c1-18-10-11-21-22(9-6-13-24(21,2)3)25(18,4)14-12-19(17-31-32(27,28)29)7-5-8-20-15-23(26)30-16-20/h9,15,18-19,21H,5-8,10-14,16-17H2,1-4H3,(H,27,28,29)/t18-,19?,21-,25-/m0/s1 |
| InChI Key | NFFYCHHMRWODEA-KYQCUNBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40O6S |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25456017 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| (2-(2-((1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl)-5-(5-oxo-2H-furan-3-yl)pentyl) hydrogen sulfate |
| [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate |
| RefChem:145073 |
| 577704-98-4 |
| CHEMBL560361 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4632 | 46.32% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | + | 0.6504 | 65.04% |
| P-glycoprotein substrate | + | 0.6743 | 67.43% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.7256 | 72.56% |
| CYP2C19 inhibition | - | 0.7137 | 71.37% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.7350 | 73.50% |
| CYP2C8 inhibition | + | 0.4450 | 44.50% |
| CYP inhibitory promiscuity | - | 0.7712 | 77.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | - | 0.7609 | 76.09% |
| Skin corrosion | - | 0.8912 | 89.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6854 | 68.54% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5792 | 57.92% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7252 | 72.52% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.8175 | 81.75% |
| Androgen receptor binding | + | 0.6097 | 60.97% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.7724 | 77.24% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | - | 0.5741 | 57.41% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.12% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.09% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.19% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.36% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.41% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.13% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.56% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.95% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.19% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.76% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10368315 |
| LOTUS | LTS0213860 |
| wikiData | Q105178447 |