11beta-Acetoxyisoaustinone
| Internal ID | 3d1a333e-cfd5-454f-8131-047e2452c59a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,5S,8R,9R,11S,12S)-11-hydroxy-2,2',2',6,9,12-hexamethyl-15-methylidene-6',10,14-trioxospiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-8-yl] acetate |
| SMILES (Canonical) | CC1C2(C(=O)C3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@]2(C(=O)[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O |
| InChI | InChI=1S/C27H32O8/c1-13-18-19(34-16(4)28)24(8)14(2)26(21(31)33-15(3)27(26,32)20(24)30)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1 |
| InChI Key | DBPLAZICOMCSTQ-WLEVADLXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.6589 | 65.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | - | 0.2651 | 26.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6211 | 62.11% |
| P-glycoprotein inhibitior | + | 0.6477 | 64.77% |
| P-glycoprotein substrate | + | 0.5126 | 51.26% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.5858 | 58.58% |
| CYP2C9 inhibition | - | 0.7191 | 71.91% |
| CYP2C19 inhibition | - | 0.8122 | 81.22% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.5217 | 52.17% |
| CYP2C8 inhibition | + | 0.4554 | 45.54% |
| CYP inhibitory promiscuity | - | 0.8017 | 80.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4341 | 43.41% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8661 | 86.61% |
| Skin irritation | - | 0.5248 | 52.48% |
| Skin corrosion | - | 0.8568 | 85.68% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5829 | 58.29% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.7431 | 74.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.7329 | 73.29% |
| Androgen receptor binding | + | 0.7492 | 74.92% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | + | 0.7341 | 73.41% |
| PPAR gamma | + | 0.6787 | 67.87% |
| Honey bee toxicity | - | 0.7202 | 72.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.05% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.67% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.24% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.14% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.51% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.19% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101905922 |
| LOTUS | LTS0198754 |
| wikiData | Q77383260 |