Aphidicolin A27
| Internal ID | 8168546b-57c0-4ef0-a873-00a11aeedc0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1R,2S,5R,6R,7R,12S,13R,15S)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,13,15-triol |
| SMILES (Canonical) | CC12CCC(C(C1CCC3=CC4CC23C(CC4(CO)O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@]([C@@H]1CCC3=C[C@@H]4C[C@]23[C@H](C[C@@]4(CO)O)O)(C)CO)O |
| InChI | InChI=1S/C20H32O5/c1-17(10-21)14-4-3-12-7-13-8-20(12,16(24)9-19(13,25)11-22)18(14,2)6-5-15(17)23/h7,13-16,21-25H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18+,19+,20+/m1/s1 |
| InChI Key | GQYCEVDLCYZRSU-PTHYOWMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | + | 0.5708 | 57.08% |
| Blood Brain Barrier | + | 0.6287 | 62.87% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5790 | 57.90% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6917 | 69.17% |
| BSEP inhibitior | - | 0.4825 | 48.25% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.7751 | 77.51% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9616 | 96.16% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.6094 | 60.94% |
| CYP inhibitory promiscuity | - | 0.9376 | 93.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | - | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6249 | 62.49% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.7866 | 78.66% |
| Aromatase binding | + | 0.7890 | 78.90% |
| PPAR gamma | - | 0.6324 | 63.24% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.50% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.08% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.02% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.62% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.20% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.92% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.37% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.30% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.24% | 92.94% |
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 | 145721117 |
| LOTUS | LTS0035279 |
| wikiData | Q105015610 |