2-(7-Cyano-8,14,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid
| Internal ID | 400f75c4-72d8-4e8e-9cfd-17cdb9c78de8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-(7-cyano-8,14,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO7/c1-16-12-17(2)26(32)19(4)23(30)14-25(31)36-24(21-9-7-10-22(21)28(34)35)11-6-5-8-20(15-29)27(33)18(3)13-16/h5-6,8,16-19,21-24,26-27,30,32-33H,7,9-14H2,1-4H3,(H,34,35) |
| InChI Key | SIOKKMJNZJVHPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H43NO7 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9000 | 90.00% |
| Caco-2 | - | 0.7531 | 75.31% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6596 | 65.96% |
| P-glycoprotein inhibitior | - | 0.4673 | 46.73% |
| P-glycoprotein substrate | - | 0.5097 | 50.97% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 0.8323 | 83.23% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.7687 | 76.87% |
| CYP2C9 inhibition | - | 0.8348 | 83.48% |
| CYP2C19 inhibition | - | 0.7594 | 75.94% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | + | 0.5371 | 53.71% |
| CYP inhibitory promiscuity | - | 0.9259 | 92.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.6400 | 64.00% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7979 | 79.79% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5471 | 54.71% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4644 | 46.44% |
| Acute Oral Toxicity (c) | II | 0.3695 | 36.95% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | - | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.6255 | 62.55% |
| Aromatase binding | + | 0.5810 | 58.10% |
| PPAR gamma | - | 0.4831 | 48.31% |
| Honey bee toxicity | - | 0.7743 | 77.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.15% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.70% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.92% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.88% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.85% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.34% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.57% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.15% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.20% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.86% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
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 | 163020557 |
| LOTUS | LTS0214362 |
| wikiData | Q104197330 |