Aphidicolin A6
| Internal ID | 6d2d3914-6798-45c3-9ebd-727355605f9b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | (1R,2S,5R,10R,11R,15R,16S,17R)-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-13-ene-15,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O5/c1-19(2)27-13-20(3)16-6-5-14-18(25)15-11-22(14,9-10-23(15,26)12-24)21(16,4)8-7-17(20)28-19/h5,15-18,24-26H,6-13H2,1-4H3/t15-,16-,17+,18-,20-,21-,22-,23-/m0/s1 |
| InChI Key | NHENUBLRIYVVBQ-QZUYBKCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1R,2S,5R,10R,11R,15R,16S,17R)-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-13-ene-15,17-diol |
| (1R,2S,5R,10R,11R,15R,16S,17R)-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo(14.3.1.01,14.02,11.05,10)icos-13-ene-15,17-diol |
| RefChem:113372 |
| CHEBI:225021 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8073 | 80.73% |
| Caco-2 | + | 0.6284 | 62.84% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6541 | 65.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.8459 | 84.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4764 | 47.64% |
| P-glycoprotein inhibitior | - | 0.8402 | 84.02% |
| P-glycoprotein substrate | - | 0.6510 | 65.10% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8069 | 80.69% |
| CYP3A4 inhibition | - | 0.9751 | 97.51% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8931 | 89.31% |
| CYP2C8 inhibition | + | 0.6020 | 60.20% |
| CYP inhibitory promiscuity | - | 0.9662 | 96.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.6371 | 63.71% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7062 | 70.62% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6544 | 65.44% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.6208 | 62.08% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.6948 | 69.48% |
| Thyroid receptor binding | + | 0.7467 | 74.67% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.7757 | 77.57% |
| PPAR gamma | - | 0.5797 | 57.97% |
| Honey bee toxicity | - | 0.8276 | 82.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8843 | 88.43% |
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 | 98.26% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.02% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.62% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.82% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.66% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.65% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.44% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.31% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.21% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721162 |
| LOTUS | LTS0260117 |
| wikiData | Q105179336 |