2-(7-Cyano-8,11,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid
| Internal ID | 21c5b5f5-534c-4ece-953f-575042b4aad0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-(7-cyano-8,11,16-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/c1-17-12-18(2)23(30)13-25(31)36-24(21-9-7-10-22(21)27(33)34)11-6-5-8-20(16-29)26(32)19(3)15-28(4,35)14-17/h5-6,8,17-19,21-24,26,30,32,35H,7,9-15H2,1-4H3,(H,33,34) |
| InChI Key | FJZCPNZAWQXQIL-UHFFFAOYSA-N |
| Popularity | 2 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 | 4.20 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | - | 0.7462 | 74.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7366 | 73.66% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.5901 | 59.01% |
| P-glycoprotein substrate | + | 0.5285 | 52.85% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 0.8289 | 82.89% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.8270 | 82.70% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | + | 0.5495 | 54.95% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.5725 | 57.25% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8104 | 81.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | II | 0.3708 | 37.08% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | + | 0.7042 | 70.42% |
| Thyroid receptor binding | - | 0.5129 | 51.29% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | + | 0.6400 | 64.00% |
| PPAR gamma | - | 0.5197 | 51.97% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.17% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.92% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.92% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.59% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.48% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.09% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.70% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.79% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.59% | 83.82% |
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 | 163082388 |
| LOTUS | LTS0162503 |
| wikiData | Q103819071 |