Aphidicolin A21
| Internal ID | bdeb1611-b019-4d88-93d9-700d9b2e7e42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6R,7R,10S,12R,13R,16S)-5,13,16-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23C(CCC4C2(CCC(C4(C)CO)O)C)CC1C3O)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@]23[C@@H](CC[C@@H]4[C@@]2(CC[C@H]([C@@]4(C)CO)O)C)C[C@@H]1[C@@H]3O)O |
| InChI | InChI=1S/C22H36O6/c1-13(24)28-12-21(27)8-9-22-14(10-15(21)18(22)26)4-5-16-19(2,11-23)17(25)6-7-20(16,22)3/h14-18,23,25-27H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21-,22+/m0/s1 |
| InChI Key | AOQSNCRBXDAQPZ-JOFRPBRLSA-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 | 2.10 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | - | 0.5681 | 56.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7712 | 77.12% |
| P-glycoprotein inhibitior | - | 0.8240 | 82.40% |
| P-glycoprotein substrate | - | 0.6204 | 62.04% |
| CYP3A4 substrate | + | 0.6999 | 69.99% |
| 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 | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7241 | 72.41% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9576 | 95.76% |
| Skin irritation | - | 0.5809 | 58.09% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5832 | 58.32% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.5176 | 51.76% |
| Estrogen receptor binding | + | 0.8938 | 89.38% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | + | 0.5669 | 56.69% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.7933 | 79.33% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.7745 | 77.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.44% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.22% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.82% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.60% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.07% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.48% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.06% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.37% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.88% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.55% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.34% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.28% | 97.29% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.00% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721111 |
| LOTUS | LTS0039647 |
| wikiData | Q104915893 |