(6E,11R,14E,15aR)-10,11-dihydroxy-3,6,10,14,15a-pentamethyl-5,8,9,11,12,13-hexahydro-4H-cyclotetradeca[b]furan-2-one
| Internal ID | 38254830-2047-41de-a703-4fb24c4411f7 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (6E,11R,14E,15aR)-10,11-dihydroxy-3,6,10,14,15a-pentamethyl-5,8,9,11,12,13-hexahydro-4H-cyclotetradeca[b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-14-7-6-12-20(4,24)18(22)11-9-15(2)13-21(5)17(10-8-14)16(3)19(23)25-21/h7,13,18,22,24H,6,8-12H2,1-5H3/b14-7+,15-13+/t18-,20?,21-/m1/s1 |
| InChI Key | QROGSFBTQTXFEX-PEVVGAQFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6E,11R,14E,15aR)-10,11-dihydroxy-3,6,10,14,15a-pentamethyl-5,8,9,11,12,13-hexahydro-4H-cyclotetradeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ab7ab50-874b-11ee-9c12-eb7022a85cd0.jpg "2D Structure of (6E,11R,14E,15aR)-10,11-dihydroxy-3,6,10,14,15a-pentamethyl-5,8,9,11,12,13-hexahydro-4H-cyclotetradeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.7602 | 76.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7155 | 71.55% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein substrate | - | 0.8424 | 84.24% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.7110 | 71.10% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | + | 0.5847 | 58.47% |
| CYP2C8 inhibition | - | 0.6764 | 67.64% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | + | 0.6350 | 63.50% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.8028 | 80.28% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7249 | 72.49% |
| Acute Oral Toxicity (c) | III | 0.3802 | 38.02% |
| Estrogen receptor binding | - | 0.6227 | 62.27% |
| Androgen receptor binding | - | 0.5353 | 53.53% |
| Thyroid receptor binding | + | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | + | 0.6496 | 64.96% |
| Aromatase binding | + | 0.6853 | 68.53% |
| PPAR gamma | + | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 97.65% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.99% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.85% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.70% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
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 | 162983731 |
| LOTUS | LTS0214255 |
| wikiData | Q105226530 |