Austarlin D
| Internal ID | 7c740725-441b-41d9-acaf-59d9d623d0fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-14-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O6/c1-6-7-19(27)30-24(5)11-10-18-23(4,28)12-17(26)20-14(2)8-9-16(15(3)13-25)21(20)22(24)29-18/h15-16,18,20-22,25,28H,2,6-13H2,1,3-5H3/t15-,16+,18+,20+,21+,22+,23+,24+/m0/s1 |
| InChI Key | SSSXYZDDZBJRQU-MEWLEVFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O6 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL485992 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | - | 0.5225 | 52.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7508 | 75.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8165 | 81.65% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6433 | 64.33% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5964 | 59.64% |
| P-glycoprotein substrate | - | 0.5437 | 54.37% |
| CYP3A4 substrate | + | 0.6742 | 67.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | + | 0.7228 | 72.28% |
| CYP2C9 inhibition | - | 0.8136 | 81.36% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.7651 | 76.51% |
| CYP2C8 inhibition | + | 0.4745 | 47.45% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6997 | 69.97% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6053 | 60.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | - | 0.8993 | 89.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.6237 | 62.37% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.8065 | 80.65% |
| Aromatase binding | + | 0.5880 | 58.80% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.98% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.51% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.25% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.64% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.48% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.99% | 96.21% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.91% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.00% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.91% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.68% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.30% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11452961 |
| LOTUS | LTS0007584 |
| wikiData | Q105259885 |