7-chloro-3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2,8-triol
| Internal ID | 8d32e870-1248-43b8-8218-5c841fe0fd0c |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | 7-chloro-3-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26ClNO3/c1-10(3-4-11-5-6-11)9-13-16(21)17(2,22)15-14(20)12(18)7-8-19(13)15/h3-4,9,11-16,20-22H,5-8H2,1-2H3 |
| InChI Key | PQDKGJMNGJEHQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26ClNO3 |
| Molecular Weight | 327.80 g/mol |
| Exact Mass | 327.1601214 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9168 | 91.68% |
| Caco-2 | + | 0.4928 | 49.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5625 | 56.25% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7645 | 76.45% |
| P-glycoprotein inhibitior | - | 0.9024 | 90.24% |
| P-glycoprotein substrate | - | 0.5677 | 56.77% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3470 | 34.70% |
| CYP3A4 inhibition | - | 0.9785 | 97.85% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.7213 | 72.13% |
| CYP2D6 inhibition | - | 0.7904 | 79.04% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | - | 0.8024 | 80.24% |
| CYP inhibitory promiscuity | - | 0.6790 | 67.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4957 | 49.57% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9992 | 99.92% |
| Skin irritation | - | 0.7408 | 74.08% |
| Skin corrosion | - | 0.8935 | 89.35% |
| Ames mutagenesis | - | 0.6078 | 60.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7266 | 72.66% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6605 | 66.05% |
| Acute Oral Toxicity (c) | III | 0.5398 | 53.98% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | - | 0.5306 | 53.06% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.6626 | 66.26% |
| Aromatase binding | - | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.6593 | 65.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6140 | 61.40% |
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 | 94.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.50% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.53% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.82% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.75% | 92.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.75% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.36% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.26% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162852211 |
| LOTUS | LTS0259554 |
| wikiData | Q104195203 |