5-(Acetyloxy)-17-de(acetyloxy)austin, 9CI
| Internal ID | b22705c6-df27-4c29-a2c9-c023169d163e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl) acetate |
| SMILES (Canonical) | CC1C2(C(=O)OC3(CC4=C(C5(C=CC(=O)OC5(C)C)C(CC4(C2(C3=C)C(=O)O1)C)OC(=O)C)C)C)O |
| SMILES (Isomeric) | CC1C2(C(=O)OC3(CC4=C(C5(C=CC(=O)OC5(C)C)C(CC4(C2(C3=C)C(=O)O1)C)OC(=O)C)C)C)O |
| InChI | InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3 |
| InChI Key | SLCHGQPSMLGFMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.6218 | 62.18% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | - | 0.3779 | 37.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7147 | 71.47% |
| P-glycoprotein inhibitior | + | 0.6985 | 69.85% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | + | 0.6599 | 65.99% |
| CYP2C9 inhibition | - | 0.8645 | 86.45% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.7655 | 76.55% |
| CYP2C8 inhibition | + | 0.4534 | 45.34% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4128 | 41.28% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.5222 | 52.22% |
| Skin corrosion | - | 0.8951 | 89.51% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5145 | 51.45% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | - | 0.7513 | 75.13% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7514 | 75.14% |
| Acute Oral Toxicity (c) | III | 0.4008 | 40.08% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.7048 | 70.48% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.7793 | 77.93% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.7149 | 71.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.66% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.39% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.46% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.91% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.80% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.21% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131750949 |
| LOTUS | LTS0225934 |
| wikiData | Q105255197 |