Aculeatol E
| Internal ID | 292d2d14-0515-4008-b50b-bdcfd0fd79ea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one |
| SMILES (Canonical) | CCCCCCCCCCCCCC1CC(CC2(O1)CCC3(O2)C=CC(=O)CC3O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@]2(O1)CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O |
| InChI | InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-18-22(28)20-26(30-23)17-16-25(31-26)15-14-21(27)19-24(25)29/h14-15,22-24,28-29H,2-13,16-20H2,1H3/t22-,23-,24+,25+,26+/m1/s1 |
| InChI Key | UBFNRKJKPNNCHD-JMTTVTNBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H44O5 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| CHEBI:65368 |
| (2R,4R,6S,8R,13S)-4,13-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one |
| (2R,4R,6S,8R,9S)-4,9-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-12-en-11-one |
| CHEMBL439056 |
| Q27133810 |
| (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.7093 | 70.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.7967 | 79.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | - | 0.5538 | 55.38% |
| P-glycoprotein substrate | + | 0.5384 | 53.84% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.7943 | 79.43% |
| CYP2C9 inhibition | - | 0.9211 | 92.11% |
| CYP2C19 inhibition | - | 0.8365 | 83.65% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | + | 0.4462 | 44.62% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5034 | 50.34% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8323 | 83.23% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8887 | 88.87% |
| Ames mutagenesis | - | 0.8248 | 82.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8550 | 85.50% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6618 | 66.18% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5575 | 55.75% |
| Acute Oral Toxicity (c) | III | 0.3755 | 37.55% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.5305 | 53.05% |
| Thyroid receptor binding | - | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5244 | 52.44% |
| PPAR gamma | + | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7603 | 76.03% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.08% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.82% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.88% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.91% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.82% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.18% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.26% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.18% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24853674 |
| LOTUS | LTS0015042 |
| wikiData | Q27133810 |