Minutellin B
| Internal ID | a0af9d93-9d6e-45ef-998e-5cf71e65c97f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR)-9-hexanoyl-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methylfuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O7/c1-4-5-6-7-17(27)22-23-16-12-31-19(21-13(2)8-15(26)11-18(21)28)9-14(16)10-20(29)25(23,3)32-24(22)30/h9-10,12,15,26H,4-8,11H2,1-3H3/t15-,25-/m0/s1 |
| InChI Key | PKVRJRHVMISYNO-MQNRADLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O7 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7695 | 76.95% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7729 | 77.29% |
| P-glycoprotein inhibitior | + | 0.6030 | 60.30% |
| P-glycoprotein substrate | + | 0.6412 | 64.12% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | + | 0.6212 | 62.12% |
| CYP2C9 inhibition | - | 0.9239 | 92.39% |
| CYP2C19 inhibition | - | 0.9404 | 94.04% |
| CYP2D6 inhibition | - | 0.9550 | 95.50% |
| CYP1A2 inhibition | - | 0.9171 | 91.71% |
| CYP2C8 inhibition | + | 0.5677 | 56.77% |
| CYP inhibitory promiscuity | - | 0.9270 | 92.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4317 | 43.17% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | + | 0.6641 | 66.41% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5241 | 52.41% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | + | 0.8097 | 80.97% |
| Aromatase binding | + | 0.7179 | 71.79% |
| PPAR gamma | - | 0.5085 | 50.85% |
| Honey bee toxicity | - | 0.8654 | 86.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.66% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.45% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.12% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.71% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.32% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.40% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.21% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.52% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.39% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139590794 |
| LOTUS | LTS0082672 |
| wikiData | Q105210699 |