Methyl acetylbotryaloate
| Internal ID | 1c4878dd-7c5c-4087-9797-5791f4d9aeab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl (1S,3aR,4S,6R,7S,7aS)-4-acetyloxy-7-formyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O6/c1-10-7-13(24-11(2)20)14-16(3,4)9-17(5,15(21)23-6)18(14,22)12(10)8-19/h8,10,12-14,22H,7,9H2,1-6H3/t10-,12+,13+,14+,17-,18-/m1/s1 |
| InChI Key | OJTNMBLUYNJSQI-QQVKTXHJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H28O6 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL515483 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8009 | 80.09% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7987 | 79.87% |
| P-glycoprotein inhibitior | - | 0.7103 | 71.03% |
| P-glycoprotein substrate | - | 0.6569 | 65.69% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | + | 0.5444 | 54.44% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8516 | 85.16% |
| CYP2C9 inhibition | - | 0.8254 | 82.54% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.8049 | 80.49% |
| CYP2C8 inhibition | - | 0.7283 | 72.83% |
| CYP inhibitory promiscuity | - | 0.9798 | 97.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8976 | 89.76% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.6924 | 69.24% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6004 | 60.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5558 | 55.58% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5431 | 54.31% |
| Acute Oral Toxicity (c) | II | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | - | 0.5586 | 55.86% |
| Aromatase binding | - | 0.5904 | 59.04% |
| PPAR gamma | + | 0.5521 | 55.21% |
| Honey bee toxicity | - | 0.7019 | 70.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9295 | 92.95% |
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 | 96.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.34% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.80% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.72% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.56% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.27% | 95.69% |
| CHEMBL5028 | O14672 | ADAM10 | 84.14% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.22% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.58% | 89.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.06% | 98.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.70% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.21% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.16% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584592 |
| LOTUS | LTS0135646 |
| wikiData | Q105193278 |