Chenopodolin
| Internal ID | 16469bd8-f800-441f-b2d0-0480bde1f2b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,7S,8S,10R,11S,12S,13S,16S)-12-acetyloxy-7-ethenyl-16-hydroxy-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-7-22(4)10-13-8-15(27)18-23(5,14(13)9-16(22)30-11(2)25)20(31-12(3)26)17-19(28)24(18,6)21(29)32-17/h7-8,14,16-20,28H,1,9-10H2,2-6H3/t14-,16+,17+,18+,19-,20-,22-,23+,24+/m1/s1 |
| InChI Key | LIOQTLKMMDOYDZ-RHMXXYPNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:918398 |
| CHEBI:212198 |
| [(1S,2S,7S,8S,10R,11S,12S,13S,16S)-12-acetyloxy-7-ethenyl-16-hydroxy-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5794 | 57.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.8294 | 82.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4759 | 47.59% |
| P-glycoprotein inhibitior | + | 0.6622 | 66.22% |
| P-glycoprotein substrate | - | 0.6225 | 62.25% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | + | 0.5901 | 59.01% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.6266 | 62.66% |
| CYP2C8 inhibition | - | 0.6068 | 60.68% |
| CYP inhibitory promiscuity | - | 0.8925 | 89.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4466 | 44.66% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.5114 | 51.14% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5635 | 56.35% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7212 | 72.12% |
| skin sensitisation | - | 0.7503 | 75.03% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6096 | 60.96% |
| Acute Oral Toxicity (c) | III | 0.4318 | 43.18% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.6649 | 66.49% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.7704 | 77.04% |
| Aromatase binding | + | 0.5752 | 57.52% |
| PPAR gamma | + | 0.6691 | 66.91% |
| Honey bee toxicity | - | 0.6553 | 65.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5190 | 51.90% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.96% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.55% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.15% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.03% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.21% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.11% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
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 | 71746067 |
| LOTUS | LTS0159752 |
| wikiData | Q77521886 |