Aphidicolin A32
| Internal ID | a0d64aca-c73f-4252-95eb-5f64280731c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1R,2S,5R,6R,7R,9R,12S,13R)-5,9,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1C=C2C(CC4C3(CCC(C4(C)CO)O)C)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@]23C[C@H]1C=C2[C@@H](C[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)CO)O)C)O)O |
| InChI | InChI=1S/C22H34O6/c1-13(24)28-12-22(27)7-6-21-10-14(22)8-15(21)16(25)9-17-19(2,11-23)18(26)4-5-20(17,21)3/h8,14,16-18,23,25-27H,4-7,9-12H2,1-3H3/t14-,16-,17+,18-,19+,20+,21+,22+/m1/s1 |
| InChI Key | FZJYRVLKMJUXDU-JCCDMEPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| [(1R,2S,5R,6R,7R,9R,12S,13R)-5,9,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate |
| ((1R,2S,5R,6R,7R,9R,12S,13R)-5,9,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo(10.3.1.01,10.02,7)hexadec-10-enyl)methyl acetate |
| ((1R,2S,5R,6R,7R,9R,12S,13R)-5,9,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo(10.3.1.0,.0,)hexadec-10-en-13-yl)methyl acetic acid |
| [(1R,2S,5R,6R,7R,9R,12S,13R)-5,9,13-Trihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0,.0,]hexadec-10-en-13-yl]methyl acetic acid |
| RefChem:113342 |
| CHEBI:224824 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | - | 0.5972 | 59.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.8248 | 82.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6619 | 66.19% |
| BSEP inhibitior | + | 0.7671 | 76.71% |
| P-glycoprotein inhibitior | - | 0.8766 | 87.66% |
| P-glycoprotein substrate | - | 0.5654 | 56.54% |
| CYP3A4 substrate | + | 0.6867 | 68.67% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.7930 | 79.30% |
| CYP2C19 inhibition | - | 0.8410 | 84.10% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | + | 0.4446 | 44.46% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | + | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7338 | 73.38% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6425 | 64.25% |
| skin sensitisation | - | 0.9290 | 92.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5926 | 59.26% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | + | 0.8062 | 80.62% |
| Androgen receptor binding | + | 0.6741 | 67.41% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.7978 | 79.78% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | - | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.7686 | 76.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.71% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.86% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.33% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.50% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.04% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.00% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.85% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.26% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.19% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.08% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721123 |
| LOTUS | LTS0106410 |
| wikiData | Q105004981 |