6-Epi-chondrillin
| Internal ID | 7d4a435f-95ae-46fa-8305-46f00093419d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1(C=CC(OO1)CC(=O)OC)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC[C@]1(C=C[C@@H](OO1)CC(=O)OC)OC |
| InChI | InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3/t22-,24+/m1/s1 |
| InChI Key | ZKFUKHCEACWDKL-VWNXMTODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H44O5 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| CHEMBL477518 |
| NSC721444 |
| NSC-721444 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9356 | 93.56% |
| Caco-2 | + | 0.5100 | 51.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4680 | 46.80% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7107 | 71.07% |
| P-glycoprotein inhibitior | - | 0.4429 | 44.29% |
| P-glycoprotein substrate | - | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.5760 | 57.60% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8866 | 88.66% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | - | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | - | 0.9139 | 91.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6721 | 67.21% |
| Eye corrosion | - | 0.9420 | 94.20% |
| Eye irritation | - | 0.7555 | 75.55% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6862 | 68.62% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6017 | 60.17% |
| skin sensitisation | - | 0.7977 | 79.77% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7309 | 73.09% |
| Acute Oral Toxicity (c) | III | 0.5606 | 56.06% |
| Estrogen receptor binding | + | 0.7345 | 73.45% |
| Androgen receptor binding | - | 0.4948 | 49.48% |
| Thyroid receptor binding | - | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.5427 | 54.27% |
| Aromatase binding | - | 0.5544 | 55.44% |
| PPAR gamma | + | 0.5616 | 56.16% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8307 | 83.07% |
| Fish aquatic toxicity | + | 0.8973 | 89.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.64% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.55% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.45% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.73% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.54% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11742429 |
| LOTUS | LTS0195951 |
| wikiData | Q105378426 |