[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
| Internal ID | e3e450b1-864a-454b-a4c0-821295037ab6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(=C(C(=O)O2)C)CCC(C=CCC(C(CC1)Cl)(C)O)(C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2C(=C(C(=O)O2)C)CC[C@](/C=C/C[C@@](C(CC1)Cl)(C)O)(C)OC(=O)C |
| InChI | InChI=1S/C22H31ClO5/c1-14-7-8-19(23)22(5,26)11-6-10-21(4,28-16(3)24)12-9-17-15(2)20(25)27-18(17)13-14/h6,10,13,18-19,26H,7-9,11-12H2,1-5H3/b10-6+,14-13+/t18-,19?,21-,22-/m1/s1 |
| InChI Key | KGDGALKCDPHUOO-MPHPMYICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31ClO5 |
| Molecular Weight | 410.90 g/mol |
| Exact Mass | 410.1860018 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f0b02f0-870b-11ee-a459-fd89324dfe58.jpg "2D Structure of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5491 | 54.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7464 | 74.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.8103 | 81.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.9854 | 98.54% |
| P-glycoprotein inhibitior | + | 0.6015 | 60.15% |
| P-glycoprotein substrate | - | 0.7100 | 71.00% |
| CYP3A4 substrate | + | 0.7035 | 70.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.7415 | 74.15% |
| CYP2C9 inhibition | - | 0.6261 | 62.61% |
| CYP2C19 inhibition | - | 0.7428 | 74.28% |
| CYP2D6 inhibition | - | 0.8287 | 82.87% |
| CYP1A2 inhibition | + | 0.5761 | 57.61% |
| CYP2C8 inhibition | + | 0.4761 | 47.61% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8456 | 84.56% |
| Carcinogenicity (trinary) | Non-required | 0.4788 | 47.88% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | + | 0.5208 | 52.08% |
| Skin corrosion | - | 0.8947 | 89.47% |
| Ames mutagenesis | - | 0.6824 | 68.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7441 | 74.41% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5582 | 55.82% |
| Acute Oral Toxicity (c) | III | 0.5038 | 50.38% |
| Estrogen receptor binding | + | 0.6852 | 68.52% |
| Androgen receptor binding | - | 0.4886 | 48.86% |
| Thyroid receptor binding | + | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.5890 | 58.90% |
| PPAR gamma | + | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 95.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.77% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.01% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.26% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.92% | 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 | 162817607 |
| LOTUS | LTS0094513 |
| wikiData | Q105140693 |