5-N-acetyl-15bbeta-hydroxyardeemin
| Internal ID | 3e8122d6-7675-436a-9344-5aa42c3e44b9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,12R,15S,23R)-16-acetyl-1-hydroxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N4O4/c1-6-26(4,5)27-15-28(36)24-29-20-13-9-7-11-18(20)23(35)30(24)16(2)22(34)32(28)25(27)31(17(3)33)21-14-10-8-12-19(21)27/h6-14,16,25,36H,1,15H2,2-5H3/t16-,25+,27-,28-/m1/s1 |
| InChI Key | UTVHCNQHDCRVMF-HMGCFDHMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H28N4O4 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.21105539 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 5-N-acetyl-15bbeta- hydroxyardeemin |
| AKOS040735768 |
| 148717-81-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.7133 | 71.33% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5126 | 51.26% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | + | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | + | 0.8786 | 87.86% |
| P-glycoprotein substrate | - | 0.5062 | 50.62% |
| CYP3A4 substrate | + | 0.6875 | 68.75% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.8724 | 87.24% |
| CYP2C9 inhibition | - | 0.6793 | 67.93% |
| CYP2C19 inhibition | - | 0.7887 | 78.87% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | - | 0.6807 | 68.07% |
| CYP2C8 inhibition | + | 0.5519 | 55.19% |
| CYP inhibitory promiscuity | - | 0.8484 | 84.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5263 | 52.63% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9294 | 92.94% |
| Skin irritation | - | 0.8087 | 80.87% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7683 | 76.83% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7217 | 72.17% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.5868 | 58.68% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.7179 | 71.79% |
| Glucocorticoid receptor binding | + | 0.7393 | 73.93% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6015 | 60.15% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 | 94.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.67% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.95% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.02% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.04% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.28% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.44% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.42% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9982792 |
| LOTUS | LTS0073141 |
| wikiData | Q77519863 |