Indolizomycin
| Internal ID | 941a0dd0-4ffe-43ff-a7ea-b3e1c7296619 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (1S,2R,4R,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15-,16-,17+/m1/s1 |
| InChI Key | HLRLKFALZVILBO-HRYKOHBRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H23NO2 |
| Molecular Weight | 273.37 g/mol |
| Exact Mass | 273.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 94935-24-7 |
| 6bH-cycloprop(a)oxireno(g)indolizin-6b-ol, octahydro-5-(5-methyl-1,3,5-heptatrienyl)- |
| (1S,2R,3S,7R,8R)-7,8-epoxy-8a-hydroxy-1,2-dimethylene-3-(1E,3E,5E)-(5-methyl-1,3,5-heptatrienyl)octahydroindolizine |
| (1S,2R,4R,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol |
| (1S,2R,4R,8S,9R,11S)-8-((1E,3E,5E)-5-methylhepta-1,3,5-trienyl)-3-oxa-7-azatetracyclo(5.4.0.02,4.09,11)undecan-1-ol |
| RefChem:148213 |
| BRN 3551419 |
| SCHEMBL29669842 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | + | 0.6994 | 69.94% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6842 | 68.42% |
| P-glycoprotein inhibitior | - | 0.9045 | 90.45% |
| P-glycoprotein substrate | - | 0.5788 | 57.88% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7924 | 79.24% |
| CYP3A4 inhibition | - | 0.9815 | 98.15% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.7738 | 77.38% |
| CYP2C8 inhibition | - | 0.7658 | 76.58% |
| CYP inhibitory promiscuity | - | 0.8671 | 86.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6908 | 69.08% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5434 | 54.34% |
| Estrogen receptor binding | - | 0.4926 | 49.26% |
| Androgen receptor binding | - | 0.5696 | 56.96% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | - | 0.6121 | 61.21% |
| Aromatase binding | - | 0.5137 | 51.37% |
| PPAR gamma | + | 0.6592 | 65.92% |
| Honey bee toxicity | - | 0.7901 | 79.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8910 | 89.10% |
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 | 98.19% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.08% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.92% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.93% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.23% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.19% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.16% | 93.04% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.30% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.39% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.71% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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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| There are no matching plants. |
| PubChem | 6442072 |
| LOTUS | LTS0168623 |
| wikiData | Q76386867 |