3-Methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
| Internal ID | b2abb94f-49ff-4a87-804c-e46763f9272a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol |
| SMILES (Canonical) | CC(=CCCC(=C)C#CC1=CC(C(C(C1O)O)OC)O)C |
| SMILES (Isomeric) | CC(=CCCC(=C)C#CC1=CC(C(C(C1O)O)OC)O)C |
| InChI | InChI=1S/C17H24O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-20H,3,5,7H2,1-2,4H3 |
| InChI Key | QMURELAJMFSPEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8757 | 87.57% |
| Caco-2 | - | 0.6482 | 64.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | - | 0.8057 | 80.57% |
| P-glycoprotein substrate | - | 0.8270 | 82.70% |
| CYP3A4 substrate | + | 0.5356 | 53.56% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.7733 | 77.33% |
| CYP3A4 inhibition | - | 0.5477 | 54.77% |
| CYP2C9 inhibition | - | 0.6410 | 64.10% |
| CYP2C19 inhibition | - | 0.5831 | 58.31% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.7228 | 72.28% |
| CYP inhibitory promiscuity | - | 0.6609 | 66.09% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8166 | 81.66% |
| Carcinogenicity (trinary) | Non-required | 0.7124 | 71.24% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.6638 | 66.38% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4720 | 47.20% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5988 | 59.88% |
| skin sensitisation | - | 0.5983 | 59.83% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5735 | 57.35% |
| Acute Oral Toxicity (c) | III | 0.7461 | 74.61% |
| Estrogen receptor binding | + | 0.5693 | 56.93% |
| Androgen receptor binding | - | 0.6961 | 69.61% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | - | 0.6689 | 66.89% |
| Aromatase binding | + | 0.5265 | 52.65% |
| PPAR gamma | - | 0.5058 | 50.58% |
| Honey bee toxicity | - | 0.6697 | 66.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9200 | 92.00% |
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 | 92.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.17% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.14% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.61% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.36% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.18% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76551281 |
| LOTUS | LTS0006431 |
| wikiData | Q104195981 |