Minutellin A
| Internal ID | 21b319c0-b03c-49b3-bfe8-a1f4310b9745 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O7/c1-4-5-6-7-8-9-19(29)24-25-18-14-33-21(23-15(2)10-17(28)13-20(23)30)11-16(18)12-22(31)27(25,3)34-26(24)32/h11-12,14,17,28H,4-10,13H2,1-3H3/t17-,27-/m0/s1 |
| InChI Key | QMIVTDDJTVQZLY-SOKVYYICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (6aR)-3-((4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-6a-methyl-9-octanoylfuro(2,3-h)isochromene-6,8-dione |
| (6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione |
| RefChem:158969 |
| CHEBI:214671 |
| (6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-octanoyluro[2,3-h]isochromene-6,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5667 | 56.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7827 | 78.27% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9037 | 90.37% |
| P-glycoprotein inhibitior | + | 0.6778 | 67.78% |
| P-glycoprotein substrate | + | 0.6478 | 64.78% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| 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 | + | 0.5904 | 59.04% |
| 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 | - | 0.9187 | 91.87% |
| Skin irritation | + | 0.6641 | 66.41% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5975 | 59.75% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5258 | 52.58% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.6696 | 66.96% |
| Androgen receptor binding | + | 0.7098 | 70.98% |
| Thyroid receptor binding | - | 0.6121 | 61.21% |
| Glucocorticoid receptor binding | + | 0.8286 | 82.86% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8654 | 86.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7150 | 71.50% |
| 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 | 97.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.48% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.01% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.44% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.28% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.26% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.09% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.90% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.89% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.85% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
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 | 139590793 |
| LOTUS | LTS0044735 |
| wikiData | Q105224003 |