[2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
| Internal ID | a17417d9-d550-4017-897d-deb71c32adfc |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C=O)O)OS(=O)(=O)O)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C=O)O)OS(=O)(=O)O)CCCC2=C)C |
| InChI | InChI=1S/C22H30O6S/c1-14-6-5-7-19-21(14,3)9-8-15(2)22(19,4)12-17-10-16(13-23)11-18(24)20(17)28-29(25,26)27/h10-11,13,15,19,24H,1,5-9,12H2,2-4H3,(H,25,26,27) |
| InChI Key | HEFPFRHSKUYNLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6S |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17630985 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/143f5630-8606-11ee-b3ef-3be4df29906e.jpg "2D Structure of [2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.6121 | 61.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5264 | 52.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7905 | 79.05% |
| P-glycoprotein inhibitior | - | 0.4947 | 49.47% |
| P-glycoprotein substrate | - | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | - | 0.8920 | 89.20% |
| CYP2C9 inhibition | - | 0.7562 | 75.62% |
| CYP2C19 inhibition | - | 0.7116 | 71.16% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.7060 | 70.60% |
| CYP2C8 inhibition | + | 0.5525 | 55.25% |
| CYP inhibitory promiscuity | - | 0.5442 | 54.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8712 | 87.12% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.8741 | 87.41% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8818 | 88.18% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5108 | 51.08% |
| skin sensitisation | - | 0.7781 | 77.81% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7054 | 70.54% |
| Acute Oral Toxicity (c) | III | 0.6469 | 64.69% |
| Estrogen receptor binding | + | 0.6933 | 69.33% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.14% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.36% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.12% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.21% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.31% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.59% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.51% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
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 | 163028436 |
| LOTUS | LTS0151702 |
| wikiData | Q105026811 |