(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione
| Internal ID | 785929a7-b3ba-40da-8f3a-82de79ac6208 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione |
| SMILES (Canonical) | CC1CCCC(C=CCC(C=CC2=C(C(=O)OC2(C1=O)O)C)(C)O)(C)OO |
| SMILES (Isomeric) | C[C@H]1CCC[C@@](/C=C/C[C@](/C=C/C2=C(C(=O)O[C@@]2(C1=O)O)C)(C)O)(C)OO |
| InChI | InChI=1S/C20H28O7/c1-13-7-5-10-19(4,27-25)11-6-9-18(3,23)12-8-15-14(2)17(22)26-20(15,24)16(13)21/h6,8,11-13,23-25H,5,7,9-10H2,1-4H3/b11-6+,12-8+/t13-,18-,19+,20-/m0/s1 |
| InChI Key | QTKBFSVJJYCYJS-MIKMDMPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3a731440-8398-11ee-9db4-034ad3c29cae.jpg "2D Structure of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | + | 0.6894 | 68.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | + | 0.8572 | 85.72% |
| P-glycoprotein inhibitior | - | 0.7131 | 71.31% |
| P-glycoprotein substrate | - | 0.7247 | 72.47% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.7211 | 72.11% |
| CYP2C9 inhibition | - | 0.7238 | 72.38% |
| CYP2C19 inhibition | - | 0.7445 | 74.45% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | + | 0.5715 | 57.15% |
| CYP2C8 inhibition | + | 0.5303 | 53.03% |
| CYP inhibitory promiscuity | - | 0.9399 | 93.99% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4808 | 48.08% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8674 | 86.74% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.3173 | 31.73% |
| Estrogen receptor binding | + | 0.6553 | 65.53% |
| Androgen receptor binding | + | 0.5481 | 54.81% |
| Thyroid receptor binding | + | 0.7577 | 75.77% |
| Glucocorticoid receptor binding | + | 0.7735 | 77.35% |
| Aromatase binding | + | 0.7315 | 73.15% |
| PPAR gamma | + | 0.5596 | 55.96% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 | 97.61% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.24% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.03% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.57% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.25% | 97.33% |
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 | 163029508 |
| LOTUS | LTS0038349 |
| wikiData | Q105227768 |