Phlebiachrysoic acid D
| Internal ID | fb1678c6-c840-43f2-a480-764ac67e560d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-17-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)heptadec-9-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-30-21-18-20(25)23(28)19(24(21)29)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(26)27/h2-3,18,28H,4-17H2,1H3,(H,26,27)/b3-2- |
| InChI Key | ADECHVGDPIBMSZ-IHWYPQMZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8934 | 89.34% |
| Caco-2 | - | 0.7396 | 73.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9111 | 91.11% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein inhibitior | + | 0.6554 | 65.54% |
| P-glycoprotein substrate | - | 0.8116 | 81.16% |
| CYP3A4 substrate | + | 0.5120 | 51.20% |
| CYP2C9 substrate | - | 0.7808 | 78.08% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9551 | 95.51% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.8476 | 84.76% |
| CYP2D6 inhibition | - | 0.8796 | 87.96% |
| CYP1A2 inhibition | - | 0.9150 | 91.50% |
| CYP2C8 inhibition | - | 0.6664 | 66.64% |
| CYP inhibitory promiscuity | - | 0.9680 | 96.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8686 | 86.86% |
| Carcinogenicity (trinary) | Non-required | 0.7195 | 71.95% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.7196 | 71.96% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6854 | 68.54% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6051 | 60.51% |
| Acute Oral Toxicity (c) | III | 0.4240 | 42.40% |
| Estrogen receptor binding | + | 0.6624 | 66.24% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.6888 | 68.88% |
| Aromatase binding | - | 0.5724 | 57.24% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8779 | 87.79% |
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 | 97.18% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.46% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.07% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.46% | 90.20% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10669820 |
| LOTUS | LTS0253892 |
| wikiData | Q75066665 |