Aphidicolin A35
| Internal ID | dbc44396-3fed-4ed8-9c4d-f423f10249f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1R,2S,6R,7R,9R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-9,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-17(11-21)4-3-5-18(2)16(17)9-15(23)14-8-13-10-19(14,18)6-7-20(13,24)12-22/h8,13,15-16,21-24H,3-7,9-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20+/m1/s1 |
| InChI Key | RUGLMNSDLLANNJ-IHTGJJIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.6144 | 61.44% |
| Blood Brain Barrier | - | 0.5096 | 50.96% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6004 | 60.04% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6946 | 69.46% |
| BSEP inhibitior | - | 0.5732 | 57.32% |
| P-glycoprotein inhibitior | - | 0.9407 | 94.07% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9204 | 92.04% |
| CYP2C9 inhibition | - | 0.8438 | 84.38% |
| CYP2C19 inhibition | - | 0.8269 | 82.69% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.8831 | 88.31% |
| CYP2C8 inhibition | - | 0.7178 | 71.78% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6861 | 68.61% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6485 | 64.85% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6084 | 60.84% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8728 | 87.28% |
| Acute Oral Toxicity (c) | III | 0.5898 | 58.98% |
| Estrogen receptor binding | + | 0.7064 | 70.64% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.6422 | 64.22% |
| Glucocorticoid receptor binding | + | 0.8088 | 80.88% |
| Aromatase binding | + | 0.6836 | 68.36% |
| PPAR gamma | - | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.8698 | 86.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 95.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.97% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.43% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.84% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.66% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.64% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.67% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 145721126 |
| LOTUS | LTS0247146 |
| wikiData | Q105245604 |