Aphidicolin A57
| Internal ID | 383f4df1-295b-4b94-aa1f-69fe6aeec0a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1R,2S,6R,7R,11S,14R,18S)-6-(hydroxymethyl)-2,6-dimethyl-12-oxapentacyclo[9.5.2.01,10.02,7.014,18]octadec-9-en-14-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CC=C3C24CCC5(COC3C5C4)O)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@H]1CC=C3[C@@]24CC[C@@]5(CO[C@H]3[C@@H]5C4)O)C)CO |
| InChI | InChI=1S/C20H30O3/c1-17(11-21)6-3-7-18(2)15(17)5-4-13-16-14-10-19(13,18)8-9-20(14,22)12-23-16/h4,14-16,21-22H,3,5-12H2,1-2H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1 |
| InChI Key | YARBQVCUKLTNEP-DSWGTCOTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.7806 | 78.06% |
| Blood Brain Barrier | + | 0.6916 | 69.16% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5375 | 53.75% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.9757 | 97.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5493 | 54.93% |
| BSEP inhibitior | - | 0.5791 | 57.91% |
| P-glycoprotein inhibitior | - | 0.9291 | 92.91% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.7807 | 78.07% |
| CYP3A4 inhibition | - | 0.8624 | 86.24% |
| CYP2C9 inhibition | - | 0.8008 | 80.08% |
| CYP2C19 inhibition | - | 0.7518 | 75.18% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | + | 0.5979 | 59.79% |
| CYP inhibitory promiscuity | - | 0.8303 | 83.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4814 | 48.14% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.6583 | 65.83% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4811 | 48.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6372 | 63.72% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8089 | 80.89% |
| Acute Oral Toxicity (c) | III | 0.5422 | 54.22% |
| Estrogen receptor binding | + | 0.6595 | 65.95% |
| Androgen receptor binding | + | 0.6394 | 63.94% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.6668 | 66.68% |
| Aromatase binding | + | 0.5749 | 57.49% |
| PPAR gamma | - | 0.7220 | 72.20% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8808 | 88.08% |
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 | 97.89% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.62% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.06% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.36% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.35% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.09% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.36% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721149 |
| LOTUS | LTS0176797 |
| wikiData | Q105345534 |