Dihydroxydione 13
| Internal ID | 6789041c-0a3a-4d4c-907d-c320fc3d8924 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,5R,6R,10Z,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H35NO4S/c1-7-20(25)16(4)23(28)17(5)22(27)11-9-14(2)8-10-21(26)15(3)12-19-13-29-18(6)24-19/h8,12-13,16-17,21,23,26,28H,7,9-11H2,1-6H3/b14-8-,15-12+/t16-,17-,21?,23+/m0/s1 |
| InChI Key | MAZMBUSHGWINCC-RHTYRPEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H35NO4S |
| Molecular Weight | 421.60 g/mol |
| Exact Mass | 421.22867977 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| (4R,5R,6R,10Z,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione |
| RefChem:133987 |
| CHEBI:197544 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.5318 | 53.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.6211 | 62.11% |
| P-glycoprotein substrate | - | 0.7545 | 75.45% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | + | 0.5648 | 56.48% |
| CYP2C9 inhibition | - | 0.6070 | 60.70% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | + | 0.5416 | 54.16% |
| CYP2C8 inhibition | - | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.6318 | 63.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7317 | 73.17% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7534 | 75.34% |
| Nephrotoxicity | - | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | - | 0.4740 | 47.40% |
| Androgen receptor binding | - | 0.5601 | 56.01% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | - | 0.4710 | 47.10% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.5727 | 57.27% |
| Honey bee toxicity | - | 0.8308 | 83.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9629 | 96.29% |
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 | 95.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.01% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.79% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.84% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.78% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.37% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583088 |
| LOTUS | LTS0248276 |
| wikiData | Q76430980 |