(3E,5E,8S,9E,11Z,14S,19E,24R)-8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
| Internal ID | 475b837a-7587-4e0b-a77d-9805c7ccf111 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,8S,9E,11Z,14S,19E,24R)-8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione |
| SMILES (Canonical) | CC1CCCC=CCCC(=O)CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O |
| SMILES (Isomeric) | C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C/C(=O)O1)O)O |
| InChI | InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,9-12,14,18,20-21,23,25,27H,3,7-8,13,15-17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,18-12+/t20-,21-,23+/m1/s1 |
| InChI Key | KMKZBIGDFUKDCN-ADYOEHCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9014 | 90.14% |
| Caco-2 | - | 0.7718 | 77.18% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | - | 0.4676 | 46.76% |
| P-glycoprotein substrate | - | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.7078 | 70.78% |
| CYP2C9 inhibition | - | 0.9235 | 92.35% |
| CYP2C19 inhibition | - | 0.9089 | 90.89% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7105 | 71.05% |
| CYP2C8 inhibition | - | 0.7458 | 74.58% |
| CYP inhibitory promiscuity | - | 0.9904 | 99.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.7149 | 71.49% |
| Eye corrosion | - | 0.9017 | 90.17% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.8796 | 87.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5316 | 53.16% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.9074 | 90.74% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6137 | 61.37% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6179 | 61.79% |
| Estrogen receptor binding | + | 0.7221 | 72.21% |
| Androgen receptor binding | - | 0.5133 | 51.33% |
| Thyroid receptor binding | - | 0.6992 | 69.92% |
| Glucocorticoid receptor binding | + | 0.5503 | 55.03% |
| Aromatase binding | + | 0.5695 | 56.95% |
| PPAR gamma | + | 0.5409 | 54.09% |
| Honey bee toxicity | - | 0.8591 | 85.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8956 | 89.56% |
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 | 95.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.49% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.50% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.37% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
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 | 163058259 |
| LOTUS | LTS0186657 |
| wikiData | Q105143016 |