12-Oxo-12-[(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)amino]dodec-10-enoic acid
| Internal ID | 5b176448-6c65-48be-8bd3-215a1d831d52 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 12-oxo-12-[(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)amino]dodec-10-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31NO8/c23-13(9-7-5-3-1-2-4-6-8-10-14(24)25)22-12-11-21(29)19(28)15(16(12)26)17(27)18-20(21)30-18/h7,9,12,15-18,20,26-27,29H,1-6,8,10-11H2,(H,22,23)(H,24,25) |
| InChI Key | GCOQLRRFBKJAPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO8 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 12-Oxo-12-[(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)amino]dodec-10-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/12-oxo-12-157-trihydroxy-10-oxo-3-oxatricyclo431024decan-8-ylaminododec-10-enoic-acid.jpg "2D Structure of 12-Oxo-12-[(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)amino]dodec-10-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6180 | 61.80% |
| Caco-2 | - | 0.8762 | 87.62% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4552 | 45.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9646 | 96.46% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | - | 0.7411 | 74.11% |
| P-glycoprotein inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein substrate | - | 0.6493 | 64.93% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.8817 | 88.17% |
| CYP2C8 inhibition | - | 0.7283 | 72.83% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5675 | 56.75% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7062 | 70.62% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5106 | 51.06% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.5926 | 59.26% |
| Androgen receptor binding | - | 0.6054 | 60.54% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | - | 0.4807 | 48.07% |
| Aromatase binding | - | 0.5327 | 53.27% |
| PPAR gamma | + | 0.5600 | 56.00% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7238 | 72.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.60% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.85% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.37% | 83.82% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.35% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.80% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.59% | 100.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.39% | 88.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.21% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.49% | 89.34% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.40% | 85.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.37% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.68% | 97.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.52% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.51% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.85% | 95.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.17% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.15% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.12% | 92.32% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139586780 |
| LOTUS | LTS0164091 |
| wikiData | Q77514268 |