16-Deethylindanomycin
| Internal ID | bf0a7302-2c28-4e2e-9f55-38d07789124e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19+,21-,22-,23+,25+,26+,28+/m0/s1 |
| InChI Key | HSZFOQSMGNAIJM-IWHHVUORSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C29H39NO4 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 79.40 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 16-Deethylindanomycin |
| (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid |
| 106803-22-9 |
| 117615-33-5 |
| A83094A |
| Antibiotic 985-I |
| 985-I |
| DTXSID801346667 |
| 2H-Pyran-2-acetic acid, tetrahydro-alpha,5-dimethyl-6-(1-ethyl-4-(2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl)-1,3-butadienyl)-, (3aR-(3a-alpha,4-alpha,5-alpha(1E(2R*(R*),5S*,6R*),3E),7a-beta))- |
| A 83094A |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.6977 | 69.77% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4941 | 49.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | + | 0.7796 | 77.96% |
| P-glycoprotein substrate | + | 0.6020 | 60.20% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | + | 0.6494 | 64.94% |
| CYP2C9 inhibition | - | 0.7593 | 75.93% |
| CYP2C19 inhibition | - | 0.7418 | 74.18% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | + | 0.5300 | 53.00% |
| CYP2C8 inhibition | + | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | + | 0.5560 | 55.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7443 | 74.43% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8414 | 84.14% |
| Acute Oral Toxicity (c) | III | 0.5199 | 51.99% |
| Estrogen receptor binding | + | 0.6562 | 65.62% |
| Androgen receptor binding | + | 0.5556 | 55.56% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.5888 | 58.88% |
| Aromatase binding | - | 0.5733 | 57.33% |
| PPAR gamma | - | 0.5137 | 51.37% |
| Honey bee toxicity | - | 0.8591 | 85.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.21% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.66% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.17% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.21% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.76% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6443875 |
| LOTUS | LTS0265115 |
| wikiData | Q76386929 |