(1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
| Internal ID | e57db7b0-7e2f-4409-896c-2c624301846c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione |
| SMILES (Canonical) | CC1CCC=C(CC(=O)C2C(C(C3(CCC1O3)C)O)OC(=O)C2(C)O)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/CC(=O)[C@H]2[C@@H]([C@H]([C@@]3(CC[C@@H]1O3)C)O)OC(=O)[C@@]2(C)O)\C |
| InChI | InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(3,26-14)17(22)16-15(13(21)10-11)20(4,24)18(23)25-16/h6,12,14-17,22,24H,5,7-10H2,1-4H3/b11-6+/t12-,14-,15-,16-,17+,19-,20-/m0/s1 |
| InChI Key | XZOFNDHIXPGCJU-ALTBCAESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fe654200-857e-11ee-ab27-55f40438be75.jpg "2D Structure of (1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.5822 | 58.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7157 | 71.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.8669 | 86.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6342 | 63.42% |
| BSEP inhibitior | - | 0.6267 | 62.67% |
| P-glycoprotein inhibitior | - | 0.7448 | 74.48% |
| P-glycoprotein substrate | - | 0.7805 | 78.05% |
| CYP3A4 substrate | + | 0.6328 | 63.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.7899 | 78.99% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | + | 0.5828 | 58.28% |
| CYP2C8 inhibition | - | 0.7492 | 74.92% |
| CYP inhibitory promiscuity | - | 0.9660 | 96.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4072 | 40.72% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | + | 0.6010 | 60.10% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.6293 | 62.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.2957 | 29.57% |
| Estrogen receptor binding | + | 0.6871 | 68.71% |
| Androgen receptor binding | + | 0.5271 | 52.71% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | + | 0.8036 | 80.36% |
| Aromatase binding | - | 0.5650 | 56.50% |
| PPAR gamma | - | 0.5652 | 56.52% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5113 | 51.13% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.23% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.35% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.64% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.97% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.06% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.79% | 89.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.41% | 92.50% |
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 | 162991568 |
| LOTUS | LTS0117171 |
| wikiData | Q105345068 |