4-O-Methylbotcinolide
| Internal ID | b558ec84-ced0-4af0-8935-ea5b8b1b09b5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (5,7-dihydroxy-6-methoxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl) (E)-4-hydroxyoct-2-enoate |
| SMILES (Canonical) | CCCCC(C=CC(=O)OC1C(C(C(C(C(C(=O)OC1C)C)O)(C)OC)O)C)O |
| SMILES (Isomeric) | CCCCC(/C=C/C(=O)OC1C(C(C(C(C(C(=O)OC1C)C)O)(C)OC)O)C)O |
| InChI | InChI=1S/C21H36O8/c1-7-8-9-15(22)10-11-16(23)29-17-12(2)18(24)21(5,27-6)19(25)13(3)20(26)28-14(17)4/h10-15,17-19,22,24-25H,7-9H2,1-6H3/b11-10+ |
| InChI Key | GJLPOSLGYAWPGK-ZHACJKMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O8 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8940 | 89.40% |
| Caco-2 | - | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5545 | 55.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7907 | 79.07% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.4864 | 48.64% |
| P-glycoprotein substrate | + | 0.5133 | 51.33% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9076 | 90.76% |
| CYP3A4 inhibition | + | 0.5914 | 59.14% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8210 | 82.10% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.8478 | 84.78% |
| CYP2C8 inhibition | - | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | - | 0.9361 | 93.61% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.6309 | 63.09% |
| Skin corrosion | - | 0.8794 | 87.94% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5267 | 52.67% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8109 | 81.09% |
| Acute Oral Toxicity (c) | III | 0.4613 | 46.13% |
| Estrogen receptor binding | + | 0.7382 | 73.82% |
| Androgen receptor binding | - | 0.5879 | 58.79% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | + | 0.5855 | 58.55% |
| PPAR gamma | - | 0.5097 | 50.97% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7037 | 70.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.96% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.07% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.04% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.18% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.93% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.34% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.02% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.93% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.86% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587639 |
| LOTUS | LTS0151467 |
| wikiData | Q77570974 |