Aphidicolin A64
| Internal ID | 05341035-7651-4355-b27a-ee3ec0afd492 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1R,2R,3S,5R,6R,8R,13R)-5-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-17-4-3-5-18(2)16(17)14(24-11-17)7-12-6-13-8-20(12,18)15(22)9-19(13,23)10-21/h12-13,15,21-23H,3-11H2,1-2H3/t12-,13-,15+,17+,18+,19+,20+/m1/s1 |
| InChI Key | IFKUIJZGXPLIFR-MIZKFENWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1R,2R,3S,5R,6R,8R,13R)-5-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo[8.6.1.12,6.02,8.013,17]octadec-10(17)-ene-3,5-diol |
| (1R,2R,3S,5R,6R,8R,13R)-5-(hydroxymethyl)-1,13-dimethyl-11-oxapentacyclo(8.6.1.12,6.02,8.013,17)octadec-10(17)-ene-3,5-diol |
| RefChem:113377 |
| CHEBI:224995 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9402 | 94.02% |
| Caco-2 | + | 0.7193 | 71.93% |
| Blood Brain Barrier | - | 0.5114 | 51.14% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5353 | 53.53% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6226 | 62.26% |
| BSEP inhibitior | - | 0.7080 | 70.80% |
| P-glycoprotein inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein substrate | - | 0.6349 | 63.49% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.7687 | 76.87% |
| CYP3A4 inhibition | - | 0.9353 | 93.53% |
| CYP2C9 inhibition | - | 0.8325 | 83.25% |
| CYP2C19 inhibition | - | 0.8052 | 80.52% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | - | 0.6331 | 63.31% |
| CYP inhibitory promiscuity | - | 0.9116 | 91.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5770 | 57.70% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.6399 | 63.99% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.5508 | 55.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5517 | 55.17% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6474 | 64.74% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7345 | 73.45% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | + | 0.7327 | 73.27% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | + | 0.6985 | 69.85% |
| Glucocorticoid receptor binding | + | 0.7481 | 74.81% |
| Aromatase binding | + | 0.7160 | 71.60% |
| PPAR gamma | - | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.8621 | 86.21% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5602 | 56.02% |
| Fish aquatic toxicity | + | 0.8947 | 89.47% |
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 | 96.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.06% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.86% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.07% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.83% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.86% | 96.90% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.33% | 92.51% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.00% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721157 |
| LOTUS | LTS0140505 |
| wikiData | Q105112222 |