(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
| Internal ID | 51629904-34a6-4454-987a-9558ab312d70 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m0/s1 |
| InChI Key | GUCDQYRLEPKXBP-QCLAVDOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1ar2r7s7as-1a277a-tetrahydronaphtho23-boxirene-237-triol.jpg "2D Structure of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.6505 | 65.05% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3910 | 39.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.9514 | 95.14% |
| CYP3A4 substrate | - | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.7931 | 79.31% |
| CYP2D6 substrate | + | 0.3492 | 34.92% |
| CYP3A4 inhibition | - | 0.6144 | 61.44% |
| CYP2C9 inhibition | - | 0.5617 | 56.17% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8163 | 81.63% |
| CYP1A2 inhibition | + | 0.7172 | 71.72% |
| CYP2C8 inhibition | - | 0.7203 | 72.03% |
| CYP inhibitory promiscuity | + | 0.5880 | 58.80% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9628 | 96.28% |
| Eye irritation | + | 0.6177 | 61.77% |
| Skin irritation | + | 0.6443 | 64.43% |
| Skin corrosion | - | 0.8925 | 89.25% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8627 | 86.27% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.4741 | 47.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6048 | 60.48% |
| Acute Oral Toxicity (c) | III | 0.5205 | 52.05% |
| Estrogen receptor binding | - | 0.6848 | 68.48% |
| Androgen receptor binding | - | 0.6908 | 69.08% |
| Thyroid receptor binding | - | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | - | 0.7864 | 78.64% |
| Aromatase binding | - | 0.9015 | 90.15% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7399 | 73.99% |
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 | 95.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.70% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163042385 |
| LOTUS | LTS0083398 |
| wikiData | Q105019985 |