13-hydroxypereniporin A
| Internal ID | 505b49f6-9cf7-4b2f-b21b-518df9d7bb04 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O5/c1-13(8-16)4-3-5-14(2)11(13)10(17)6-9-7-20-12(18)15(9,14)19/h6,10-12,16-19H,3-5,7-8H2,1-2H3/t10-,11+,12-,13-,14+,15+/m1/s1 |
| InChI Key | VUJUPKKFSVVPSL-QLKXBERHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O5 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL4163340 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9361 | 93.61% |
| Caco-2 | + | 0.5433 | 54.33% |
| Blood Brain Barrier | - | 0.5614 | 56.14% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7171 | 71.71% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.8010 | 80.10% |
| CYP3A4 substrate | + | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8200 | 82.00% |
| CYP3A4 inhibition | - | 0.7563 | 75.63% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.8232 | 82.32% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4759 | 47.59% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6775 | 67.75% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5565 | 55.65% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | - | 0.5200 | 52.00% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | + | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | - | 0.4797 | 47.97% |
| Aromatase binding | + | 0.5966 | 59.66% |
| PPAR gamma | - | 0.7577 | 75.77% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 94.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.63% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.77% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.09% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.63% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.14% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590033 |
| LOTUS | LTS0242080 |
| wikiData | Q105297252 |