Aphidicolin A65
| Internal ID | b738ad7d-4e95-4a00-96d7-ff6d429da530 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6S,7R,10S,12R,13R)-5,6,13-trihydroxy-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1CC2CCC4C3(CCC(C4(C)O)O)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)O)O)C)O |
| InChI | InChI=1S/C21H34O5/c1-13(22)26-12-21(25)9-8-20-11-15(21)10-14(20)4-5-16-18(20,2)7-6-17(23)19(16,3)24/h14-17,23-25H,4-12H2,1-3H3/t14-,15+,16+,17+,18-,19-,20-,21-/m0/s1 |
| InChI Key | XEMFUWNKYXGJQS-KQBFAJRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8792 | 87.92% |
| BSEP inhibitior | + | 0.6001 | 60.01% |
| P-glycoprotein inhibitior | - | 0.8559 | 85.59% |
| P-glycoprotein substrate | - | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 0.8163 | 81.63% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.8362 | 83.62% |
| CYP2C19 inhibition | - | 0.8613 | 86.13% |
| CYP2D6 inhibition | - | 0.9664 | 96.64% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.5893 | 58.93% |
| CYP inhibitory promiscuity | - | 0.9597 | 95.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7409 | 74.09% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | + | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6363 | 63.63% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7580 | 75.80% |
| skin sensitisation | - | 0.9045 | 90.45% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.5052 | 50.52% |
| Estrogen receptor binding | + | 0.9085 | 90.85% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | + | 0.6376 | 63.76% |
| Glucocorticoid receptor binding | + | 0.8445 | 84.45% |
| Aromatase binding | + | 0.7662 | 76.62% |
| PPAR gamma | - | 0.6131 | 61.31% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5607 | 56.07% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.19% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.23% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.64% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.86% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.44% | 94.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.03% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.99% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.73% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.48% | 98.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.72% | 95.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.34% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.74% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.21% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721158 |
| LOTUS | LTS0186676 |
| wikiData | Q105326425 |