Aphidicolin A46
| Internal ID | c8736670-f09b-4dfa-8cbc-1c1758ee117e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1R,2S,6R,7R,11R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-11,13-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CC=C3C24CCC(C(C4)C3O)(CO)O)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@H]1CC=C3[C@@]24CC[C@@]([C@@H](C4)[C@H]3O)(CO)O)C)CO |
| InChI | InChI=1S/C20H32O4/c1-17(11-21)6-3-7-18(2)15(17)5-4-13-16(23)14-10-19(13,18)8-9-20(14,24)12-22/h4,14-16,21-24H,3,5-12H2,1-2H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 |
| InChI Key | HEZQTJICTKZYRG-RBZZARIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | + | 0.5949 | 59.49% |
| Blood Brain Barrier | + | 0.5868 | 58.68% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6917 | 69.17% |
| BSEP inhibitior | - | 0.6535 | 65.35% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.8246 | 82.46% |
| CYP3A4 substrate | + | 0.6118 | 61.18% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9629 | 96.29% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.7980 | 79.80% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.8707 | 87.07% |
| CYP2C8 inhibition | - | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7000 | 70.00% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | - | 0.6509 | 65.09% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6294 | 62.94% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8513 | 85.13% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.6240 | 62.40% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.6924 | 69.24% |
| Aromatase binding | + | 0.6599 | 65.99% |
| PPAR gamma | - | 0.7638 | 76.38% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.34% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.75% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.67% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.50% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.24% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.41% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721137 |
| LOTUS | LTS0126622 |
| wikiData | Q105027178 |