Antrolactone A
| Internal ID | 455864a0-aba4-4590-9eef-79e2a380cd4c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,5R,8R,10S,13R,15R,17S,18S,20S,21R)-8,17,20-trihydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,11-diene-15,5'-furan]-2',7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O7/c1-15-16(2)31(38-25(15)35)14-28(6,36)21-12-22(33)29(7)17-9-10-20-26(3,4)24(34)19(32)13-27(20,5)18(17)11-23(37-31)30(21,29)8/h9,11,19-23,32-33,36H,10,12-14H2,1-8H3/t19-,20+,21-,22+,23-,27-,28+,29-,30+,31-/m1/s1 |
| InChI Key | VNUJMOUXAAVKJG-HDSFCPGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3973765 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.6242 | 62.42% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7104 | 71.04% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | + | 0.5896 | 58.96% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6984 | 69.84% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.8234 | 82.34% |
| CYP2C19 inhibition | - | 0.9212 | 92.12% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8767 | 87.67% |
| CYP2C8 inhibition | + | 0.5357 | 53.57% |
| CYP inhibitory promiscuity | - | 0.9293 | 92.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4680 | 46.80% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | + | 0.4894 | 48.94% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4647 | 46.47% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.7473 | 74.73% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6377 | 63.77% |
| Acute Oral Toxicity (c) | I | 0.4246 | 42.46% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.7394 | 73.94% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | + | 0.7875 | 78.75% |
| PPAR gamma | + | 0.6619 | 66.19% |
| Honey bee toxicity | - | 0.7301 | 73.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.01% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.68% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.11% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.13% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.47% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
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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| PubChem | 134153478 |
| LOTUS | LTS0090417 |
| wikiData | Q105289942 |