6-epi-O-methylpereniporin A
| Internal ID | c329e859-4932-46ec-8339-ee5f0d1cb6f1 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol |
| SMILES (Canonical) | CC1(CCCC2(C1C(C=C3C2(C(OC3)O)O)OC)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1[C@H](C=C3[C@@]2([C@@H](OC3)O)O)OC)(C)C |
| InChI | InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1 |
| InChI Key | IJHNKNADBVNXOI-IGNRKKQASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL4177414 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | + | 0.7384 | 73.84% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein substrate | - | 0.8934 | 89.34% |
| CYP3A4 substrate | + | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.5805 | 58.05% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.8067 | 80.67% |
| CYP2C9 inhibition | - | 0.5901 | 59.01% |
| CYP2C19 inhibition | - | 0.7393 | 73.93% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | - | 0.5418 | 54.18% |
| CYP2C8 inhibition | - | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | - | 0.7110 | 71.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5907 | 59.07% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5954 | 59.54% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.4970 | 49.70% |
| Estrogen receptor binding | - | 0.5499 | 54.99% |
| Androgen receptor binding | + | 0.6160 | 61.60% |
| Thyroid receptor binding | + | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | - | 0.5305 | 53.05% |
| Aromatase binding | + | 0.5829 | 58.29% |
| PPAR gamma | - | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 95.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.81% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.62% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590030 |
| LOTUS | LTS0074779 |
| wikiData | Q105113949 |