4-epi-8alpha-hydroxy-15-epi-brefeldin C
| Internal ID | 3f7ca29e-d588-4dba-b66a-613af4e3f726 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,3E,7R,11E,13S,14R)-2,14-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-13(7-8-14(12)17)15(18)9-10-16(19)20-11/h4,6,9-15,17-18H,2-3,5,7-8H2,1H3/b6-4+,10-9+/t11-,12+,13-,14-,15+/m1/s1 |
| InChI Key | DTUZEFPEIMVBAJ-NCCFWWCZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.5551 | 55.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.7161 | 71.61% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | + | 0.5472 | 54.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.8459 | 84.59% |
| CYP2C9 inhibition | - | 0.9490 | 94.90% |
| CYP2C19 inhibition | - | 0.9089 | 90.89% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | + | 0.6450 | 64.50% |
| CYP2C8 inhibition | - | 0.9410 | 94.10% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9409 | 94.09% |
| Eye irritation | - | 0.9863 | 98.63% |
| Skin irritation | + | 0.5512 | 55.12% |
| Skin corrosion | - | 0.6690 | 66.90% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6538 | 65.38% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5087 | 50.87% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | - | 0.4848 | 48.48% |
| Androgen receptor binding | - | 0.6837 | 68.37% |
| Thyroid receptor binding | - | 0.6395 | 63.95% |
| Glucocorticoid receptor binding | + | 0.7116 | 71.16% |
| Aromatase binding | - | 0.7363 | 73.63% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9215 | 92.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6506 | 65.06% |
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 | 91.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.50% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.87% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583433 |
| LOTUS | LTS0184962 |
| wikiData | Q75062457 |