Aphidicolin A34
| Internal ID | e7a46287-9893-4c9a-a828-652b74632784 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | [(1R,2S,6R,7R,9R,12S,13R)-9,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-5-oxo-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC23CC1C=C2C(CC4C3(CCC(=O)C4(C)CO)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(CCC(=O)[C@@]4(C)CO)C)O)O |
| InChI | InChI=1S/C22H32O6/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/h8,14,16-17,23,25,27H,4-7,9-12H2,1-3H3/t14-,16-,17+,19+,20+,21+,22+/m1/s1 |
| InChI Key | HKQRATBXYHGJHS-YAZYWOMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.5143 | 51.43% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9076 | 90.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6390 | 63.90% |
| BSEP inhibitior | + | 0.7174 | 71.74% |
| P-glycoprotein inhibitior | - | 0.8135 | 81.35% |
| P-glycoprotein substrate | - | 0.6366 | 63.66% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.8196 | 81.96% |
| CYP2C19 inhibition | - | 0.8822 | 88.22% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.8882 | 88.82% |
| CYP2C8 inhibition | - | 0.6098 | 60.98% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | + | 0.6166 | 61.66% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7298 | 72.98% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6517 | 65.17% |
| skin sensitisation | - | 0.9413 | 94.13% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | + | 0.6717 | 67.17% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.8398 | 83.98% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | - | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.30% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.45% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.60% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.08% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.33% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.98% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.60% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.57% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.20% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721125 |
| LOTUS | LTS0014270 |
| wikiData | Q105029873 |