(1Z,5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
| Internal ID | 12bfa9d0-470b-4388-adfd-a7c5e479b477 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1Z,5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione |
| SMILES (Canonical) | CC1=C2C3C(C(=O)O2)C(OC3C(=CCC4C(=CC(=O)OC4(CC1)C)C(C)C)C)(C)O |
| SMILES (Isomeric) | C/C/1=C/2\[C@@H]3[C@H](C(=O)O2)[C@](O[C@H]3/C(=C/C[C@@H]4C(=CC(=O)O[C@]4(CC1)C)C(C)C)/C)(C)O |
| InChI | InChI=1S/C24H32O6/c1-12(2)15-11-17(25)29-23(5)10-9-14(4)20-18-19(22(26)28-20)24(6,27)30-21(18)13(3)7-8-16(15)23/h7,11-12,16,18-19,21,27H,8-10H2,1-6H3/b13-7+,20-14-/t16-,18+,19-,21+,23+,24-/m1/s1 |
| InChI Key | YFSGXEZLCNEFQI-QQALOPGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1Z,5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3e660a20-8783-11ee-9b81-450b6d01c1c4.jpg "2D Structure of (1Z,5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.6138 | 61.38% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8230 | 82.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein inhibitior | + | 0.5955 | 59.55% |
| P-glycoprotein substrate | - | 0.5796 | 57.96% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.7479 | 74.79% |
| CYP2C9 inhibition | - | 0.8799 | 87.99% |
| CYP2C19 inhibition | - | 0.9492 | 94.92% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7267 | 72.67% |
| CYP2C8 inhibition | - | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | - | 0.9768 | 97.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5524 | 55.24% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | + | 0.5240 | 52.40% |
| Skin corrosion | - | 0.8520 | 85.20% |
| Ames mutagenesis | - | 0.6260 | 62.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5897 | 58.97% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7930 | 79.30% |
| skin sensitisation | - | 0.7312 | 73.12% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | III | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | + | 0.6645 | 66.45% |
| Thyroid receptor binding | + | 0.6784 | 67.84% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.6102 | 61.02% |
| PPAR gamma | + | 0.6611 | 66.11% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.22% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.67% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.37% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.78% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.88% | 95.50% |
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 | 163191336 |
| LOTUS | LTS0067897 |
| wikiData | Q105347780 |