Sulfuric acid (2R)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxytetralin-5-yl ester
| Internal ID | 1debaa82-167e-4f83-b664-ef38511b0cd7 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | [(6'R,8'R)-6',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1'-yl] hydrogen sulfate |
| SMILES (Canonical) | C1C(C2=C(C=CC=C2OS(=O)(=O)O)C3(C1O)OC4=CC=CC5=C4C(=CC=C5)O3)O |
| SMILES (Isomeric) | C1[C@H](C2=C(C=CC=C2OS(=O)(=O)O)C3([C@@H]1O)OC4=CC=CC5=C4C(=CC=C5)O3)O |
| InChI | InChI=1S/C20H16O8S/c21-13-10-17(22)20(12-6-3-9-16(19(12)13)28-29(23,24)25)26-14-7-1-4-11-5-2-8-15(27-20)18(11)14/h1-9,13,17,21-22H,10H2,(H,23,24,25)/t13-,17-/m1/s1 |
| InChI Key | CQSQPVBCEOJOFH-CXAGYDPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O8S |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.05658864 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Sulfuric acid (2R)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxytetralin-5-yl ester](https://plantaedb.com/storage/docs/compounds/2023/07/sulfuric-acid-2r-11-naphthalene-18-diylbisoxy-2alpha4beta-dihydroxytetralin-5-yl-ester.jpg "2D Structure of Sulfuric acid (2R)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxytetralin-5-yl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6482 | 64.82% |
| Caco-2 | - | 0.8053 | 80.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3446 | 34.46% |
| OATP2B1 inhibitior | - | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6015 | 60.15% |
| P-glycoprotein inhibitior | - | 0.5495 | 54.95% |
| P-glycoprotein substrate | - | 0.8031 | 80.31% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7115 | 71.15% |
| CYP3A4 inhibition | - | 0.9609 | 96.09% |
| CYP2C9 inhibition | - | 0.8173 | 81.73% |
| CYP2C19 inhibition | - | 0.8417 | 84.17% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.6707 | 67.07% |
| CYP2C8 inhibition | - | 0.5880 | 58.80% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5567 | 55.67% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9318 | 93.18% |
| Eye irritation | - | 0.7981 | 79.81% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.8529 | 85.29% |
| Ames mutagenesis | + | 0.5112 | 51.12% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | + | 0.8859 | 88.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6838 | 68.38% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.6056 | 60.56% |
| Androgen receptor binding | + | 0.6961 | 69.61% |
| Thyroid receptor binding | - | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.6993 | 69.93% |
| Aromatase binding | - | 0.5203 | 52.03% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5745 | 57.45% |
| Fish aquatic toxicity | + | 0.9149 | 91.49% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.90% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.17% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.74% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.00% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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