Aphidicolin A10
| Internal ID | ed3fe0be-3a45-4404-8a99-97ffc4395ab8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6R,7R,10R,12R,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-8-oxo-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1CC2CC(=O)C4C3(CCC(C4(C)CO)O)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@]23C[C@H]1C[C@@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)CO)O)C)O |
| InChI | InChI=1S/C22H34O6/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/h14-15,17-18,23,26-27H,4-12H2,1-3H3/t14-,15-,17-,18+,19-,20+,21+,22+/m1/s1 |
| InChI Key | HKVORKJLFBKBAG-LUAZXPEBSA-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) | 104.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8955 | 89.55% |
| Caco-2 | + | 0.5350 | 53.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7341 | 73.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6256 | 62.56% |
| P-glycoprotein inhibitior | - | 0.7797 | 77.97% |
| P-glycoprotein substrate | + | 0.5345 | 53.45% |
| CYP3A4 substrate | + | 0.7119 | 71.19% |
| CYP2C9 substrate | - | 0.8260 | 82.60% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.8561 | 85.61% |
| CYP2C9 inhibition | - | 0.8047 | 80.47% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | - | 0.6969 | 69.69% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7345 | 73.45% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | - | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5863 | 58.63% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6580 | 65.80% |
| skin sensitisation | - | 0.9497 | 94.97% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5435 | 54.35% |
| Acute Oral Toxicity (c) | III | 0.5292 | 52.92% |
| Estrogen receptor binding | + | 0.8906 | 89.06% |
| Androgen receptor binding | + | 0.6939 | 69.39% |
| Thyroid receptor binding | + | 0.6183 | 61.83% |
| Glucocorticoid receptor binding | + | 0.8664 | 86.64% |
| Aromatase binding | + | 0.7477 | 74.77% |
| PPAR gamma | - | 0.7122 | 71.22% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.86% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.51% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.17% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.86% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.21% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.83% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.37% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.37% | 90.08% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.40% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.27% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721099 |
| LOTUS | LTS0109734 |
| wikiData | Q105029994 |