Aphidicolin A53
| Internal ID | 6b048a4e-1c74-4c05-929b-1b50407c8cc7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1S,2S,5R,6R,7R,12R,13R)-5,13-dihydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-en-8-one |
| SMILES (Canonical) | CC12CCC(C(C1C(=O)C=C3C24CCC(C(C3)C4)(CO)O)(C)CO)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@]([C@@H]1C(=O)C=C3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O |
| InChI | InChI=1S/C20H30O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h8,13,15-16,21-22,24-25H,3-7,9-11H2,1-2H3/t13-,15-,16+,17-,18+,19+,20+/m1/s1 |
| InChI Key | ZEEVIJMUZUXRSM-YMDNOQLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | + | 0.8022 | 80.22% |
| Blood Brain Barrier | + | 0.6143 | 61.43% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7427 | 74.27% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6286 | 62.86% |
| BSEP inhibitior | - | 0.4740 | 47.40% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.6425 | 64.25% |
| CYP3A4 substrate | + | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.8553 | 85.53% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.8956 | 89.56% |
| CYP2C8 inhibition | - | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | - | 0.9533 | 95.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | - | 0.5610 | 56.10% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6083 | 60.83% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5105 | 51.05% |
| skin sensitisation | - | 0.9040 | 90.40% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4556 | 45.56% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | + | 0.7023 | 70.23% |
| Thyroid receptor binding | + | 0.7277 | 72.77% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | - | 0.6196 | 61.96% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.13% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.10% | 97.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721145 |
| LOTUS | LTS0238859 |
| wikiData | Q105373165 |