Aphidicolin A12
| Internal ID | c0e6af99-2b07-4d7a-9609-639c34853b37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1CC2CC(C4C3(CCC(C4(C)CO)O)C)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CC[C@H]([C@@]4(C)CO)O)C)O)O |
| InChI | InChI=1S/C22H36O6/c1-13(24)28-12-22(27)7-6-21-10-15(22)8-14(21)9-16(25)18-19(2,11-23)17(26)4-5-20(18,21)3/h14-18,23,25-27H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19-,20+,21+,22+/m1/s1 |
| InChI Key | YYDRYRWTPMCVJM-SZYTVDRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| [(1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| ((1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo(10.3.1.01,10.02,7)hexadecanyl)methyl acetate |
| ((1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo(10.3.1.0,.0,)hexadecan-13-yl)methyl acetic acid |
| [(1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0,.0,]hexadecan-13-yl]methyl acetic acid |
| RefChem:113320 |
| CHEBI:224712 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | - | 0.6385 | 63.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | - | 0.7264 | 72.64% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6949 | 69.49% |
| P-glycoprotein inhibitior | - | 0.8152 | 81.52% |
| P-glycoprotein substrate | - | 0.5578 | 55.78% |
| CYP3A4 substrate | + | 0.7141 | 71.41% |
| CYP2C9 substrate | - | 0.8163 | 81.63% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.7639 | 76.39% |
| CYP2C19 inhibition | - | 0.7208 | 72.08% |
| CYP2D6 inhibition | - | 0.9649 | 96.49% |
| CYP1A2 inhibition | - | 0.8548 | 85.48% |
| CYP2C8 inhibition | - | 0.7117 | 71.17% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7241 | 72.41% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.5809 | 58.09% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5887 | 58.87% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6539 | 65.39% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.5176 | 51.76% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.6715 | 67.15% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.7811 | 78.11% |
| Aromatase binding | + | 0.7889 | 78.89% |
| PPAR gamma | - | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.7648 | 76.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 | 97.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.65% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.37% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.32% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.53% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.74% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.51% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.04% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.38% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.71% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.71% | 90.08% |
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 | 145721101 |
| LOTUS | LTS0114667 |
| wikiData | Q105368479 |