Chaetominin A
| Internal ID | 0614228c-d166-410b-8d94-06a1a9aedcd4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate |
| SMILES (Canonical) | CCCCOC(=O)CCC1COC(C1O)C=CC=C |
| SMILES (Isomeric) | CCCCOC(=O)CC[C@@H]1CO[C@@H]([C@H]1O)C=CC=C |
| InChI | InChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1 |
| InChI Key | WYYLJWBCCQEOQG-NFAWXSAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.5127 | 51.27% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6797 | 67.97% |
| P-glycoprotein inhibitior | - | 0.8561 | 85.61% |
| P-glycoprotein substrate | - | 0.7978 | 79.78% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8423 | 84.23% |
| CYP2C9 inhibition | - | 0.8480 | 84.80% |
| CYP2C19 inhibition | - | 0.6596 | 65.96% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7479 | 74.79% |
| CYP2C8 inhibition | - | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6615 | 66.15% |
| Eye corrosion | - | 0.9566 | 95.66% |
| Eye irritation | - | 0.9353 | 93.53% |
| Skin irritation | - | 0.5604 | 56.04% |
| Skin corrosion | - | 0.8825 | 88.25% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6918 | 69.18% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8602 | 86.02% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6167 | 61.67% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.5696 | 56.96% |
| Androgen receptor binding | - | 0.6989 | 69.89% |
| Thyroid receptor binding | - | 0.5566 | 55.66% |
| Glucocorticoid receptor binding | - | 0.6034 | 60.34% |
| Aromatase binding | - | 0.6973 | 69.73% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.94% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.31% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.99% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.15% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.41% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.15% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.43% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.01% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.80% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.80% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.72% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.60% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.86% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.41% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.04% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682829 |
| LOTUS | LTS0142275 |
| wikiData | Q105322817 |