Memnoconone
| Internal ID | 861e984d-a996-477d-a21b-5407087f5a57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4,6-dihydroxy-5-[(2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienyl]-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O5/c1-14(2)20(24)11-9-16(4)7-5-6-15(3)8-10-17-21(25)12-18-19(22(17)26)13-28-23(18)27/h7-8,12,14,25-26H,5-6,9-11,13H2,1-4H3/b15-8+,16-7+ |
| InChI Key | YFHHJTQPAROHFS-ANSQBLEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.6238 | 62.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8425 | 84.25% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9061 | 90.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6373 | 63.73% |
| P-glycoprotein inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein substrate | - | 0.7899 | 78.99% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | + | 0.6714 | 67.14% |
| CYP2C9 inhibition | - | 0.6605 | 66.05% |
| CYP2C19 inhibition | - | 0.6977 | 69.77% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | + | 0.8471 | 84.71% |
| CYP2C8 inhibition | - | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | - | 0.6733 | 67.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6936 | 69.36% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7606 | 76.06% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4258 | 42.58% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.3709 | 37.09% |
| Estrogen receptor binding | + | 0.6633 | 66.33% |
| Androgen receptor binding | + | 0.5956 | 59.56% |
| Thyroid receptor binding | + | 0.6525 | 65.25% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | + | 0.7033 | 70.33% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.8469 | 84.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.99% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.43% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.66% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.54% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.35% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.27% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.75% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.17% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.88% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.10% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
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 | 10643881 |
| LOTUS | LTS0241160 |
| wikiData | Q77279620 |