Aphidicolin A70
| Internal ID | 3062e8fc-1239-485d-8edc-2f02059315e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | [(1S,2S,4R,7R,10S,12R,13R)-4,13-dihydroxy-13-(hydroxymethyl)-2-methyl-6-tetracyclo[10.3.1.01,10.02,7]hexadec-5-enyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-13(23)26-11-14-7-17(24)10-19(2)18(14)4-3-15-8-16-9-20(15,19)5-6-21(16,25)12-22/h7,15-18,22,24-25H,3-6,8-12H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 |
| InChI Key | YCJCQOJMBQQSIB-TVWVXWENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| [(1S,2S,4R,7R,10S,12R,13R)-4,13-dihydroxy-13-(hydroxymethyl)-2-methyl-6-tetracyclo[10.3.1.01,10.02,7]hexadec-5-enyl]methyl acetate |
| ((1S,2S,4R,7R,10S,12R,13R)-4,13-dihydroxy-13-(hydroxymethyl)-2-methyl-6-tetracyclo(10.3.1.01,10.02,7)hexadec-5-enyl)methyl acetate |
| ((1S,2S,4R,7R,10S,12R,13R)-4,13-Dihydroxy-13-(hydroxymethyl)-2-methyltetracyclo(10.3.1.0,.0,)hexadec-5-en-6-yl)methyl acetic acid |
| [(1S,2S,4R,7R,10S,12R,13R)-4,13-Dihydroxy-13-(hydroxymethyl)-2-methyltetracyclo[10.3.1.0,.0,]hexadec-5-en-6-yl]methyl acetic acid |
| RefChem:113384 |
| CHEBI:225031 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | - | 0.6089 | 60.89% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7945 | 79.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8300 | 83.00% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7129 | 71.29% |
| BSEP inhibitior | + | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | - | 0.8862 | 88.62% |
| P-glycoprotein substrate | - | 0.6823 | 68.23% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9166 | 91.66% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | - | 0.8239 | 82.39% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.8569 | 85.69% |
| CYP2C8 inhibition | + | 0.4737 | 47.37% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.6428 | 64.28% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5826 | 58.26% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5045 | 50.45% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8869 | 88.69% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4502 | 45.02% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.8855 | 88.55% |
| Androgen receptor binding | + | 0.5921 | 59.21% |
| Thyroid receptor binding | - | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.8581 | 85.81% |
| Aromatase binding | + | 0.7469 | 74.69% |
| PPAR gamma | - | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5262 | 52.62% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.41% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.75% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.95% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.85% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.69% | 91.49% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.63% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.82% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.35% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.77% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.88% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.75% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.67% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721164 |
| LOTUS | LTS0113738 |
| wikiData | Q105346316 |