Sulfuric acid (2S)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxy-3alpha-chlorotetralin-5-yl ester
| Internal ID | 40219efc-49ad-4349-b84d-5e0b4ca979cb |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | [(6'S,7'R,8'S)-7'-chloro-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) | C1=CC2=C3C(=C1)OC4(C(C(C(C5=C4C=CC=C5OS(=O)(=O)O)O)Cl)O)OC3=CC=C2 |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC4([C@@H]([C@@H]([C@H](C5=C4C=CC=C5OS(=O)(=O)O)O)Cl)O)OC3=CC=C2 |
| InChI | InChI=1S/C20H15ClO8S/c21-17-18(22)16-11(6-3-9-14(16)29-30(24,25)26)20(19(17)23)27-12-7-1-4-10-5-2-8-13(28-20)15(10)12/h1-9,17-19,22-23H,(H,24,25,26)/t17-,18+,19-/m1/s1 |
| InChI Key | VDITZMXVLPMLRE-CEXWTWQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H15ClO8S |
| Molecular Weight | 450.80 g/mol |
| Exact Mass | 450.0176163 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Sulfuric acid (2S)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxy-3alpha-chlorotetralin-5-yl ester](https://plantaedb.com/storage/docs/compounds/2023/07/780ccdd0-2198-11ee-8ec4-594a648f52fc.jpg "2D Structure of Sulfuric acid (2S)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxy-3alpha-chlorotetralin-5-yl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7143 | 71.43% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4839 | 48.39% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8455 | 84.55% |
| P-glycoprotein inhibitior | - | 0.5115 | 51.15% |
| P-glycoprotein substrate | - | 0.8582 | 85.82% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.7700 | 77.00% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.5719 | 57.19% |
| CYP2C8 inhibition | - | 0.5897 | 58.97% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5420 | 54.20% |
| Carcinogenicity (trinary) | Non-required | 0.5767 | 57.67% |
| Eye corrosion | - | 0.9262 | 92.62% |
| Eye irritation | - | 0.6895 | 68.95% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.8522 | 85.22% |
| Ames mutagenesis | + | 0.5012 | 50.12% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6486 | 64.86% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8046 | 80.46% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8143 | 81.43% |
| Acute Oral Toxicity (c) | III | 0.5847 | 58.47% |
| Estrogen receptor binding | + | 0.5895 | 58.95% |
| Androgen receptor binding | + | 0.6806 | 68.06% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.5412 | 54.12% |
| PPAR gamma | + | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.5419 | 54.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6292 | 62.92% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.57% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.10% | 85.31% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 83.65% | 91.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.36% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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