3-O-Acetyl-5-O-methylbotcinolide
| Internal ID | 3b36c18b-33e8-4c2b-9f01-3be3172296ac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (7-acetyloxy-6-hydroxy-5-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)OC(=O)C)(C)O)OC)C)O |
| SMILES (Isomeric) | CCCCC(/C=C/C(=O)OC1C(C(C(C(C(C(=O)OC1C)C)OC(=O)C)(C)O)OC)C)O |
| InChI | InChI=1S/C23H38O9/c1-8-9-10-17(25)11-12-18(26)32-19-13(2)20(29-7)23(6,28)21(31-16(5)24)14(3)22(27)30-15(19)4/h11-15,17,19-21,25,28H,8-10H2,1-7H3/b12-11+ |
| InChI Key | AOCQSDGADDMNAL-VAWYXSNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9518 | 95.18% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8225 | 82.25% |
| P-glycoprotein inhibitior | + | 0.6843 | 68.43% |
| P-glycoprotein substrate | + | 0.5538 | 55.38% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9100 | 91.00% |
| CYP3A4 inhibition | + | 0.5256 | 52.56% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.6242 | 62.42% |
| Skin corrosion | - | 0.8716 | 87.16% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5291 | 52.91% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8249 | 82.49% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7215 | 72.15% |
| Acute Oral Toxicity (c) | III | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7460 | 74.60% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.5446 | 54.46% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7439 | 74.39% |
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 | 97.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.15% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.71% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.50% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.45% | 97.63% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.73% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.67% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.07% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.36% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.37% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.98% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.32% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.89% | 89.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.56% | 97.29% |
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 | 139587166 |
| LOTUS | LTS0008056 |
| wikiData | Q77559481 |