[(1S,2R,4R,9S,10R,11S,14S,15S,20S)-10-hydroxy-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docos-5-en-4-yl] acetate
| Internal ID | 95552c84-928d-493e-8090-296945106718 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | [(1S,2R,4R,9S,10R,11S,14S,15S,20S)-10-hydroxy-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docos-5-en-4-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C)C)C)C(C5C1=CC(=O)O5)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)[C@H]([C@@H]5C1=CC(=O)O5)O |
| InChI | InChI=1S/C27H40O5/c1-15(28)31-19-14-18-16(23(30)24-17(19)13-22(29)32-24)7-8-21-26(18,4)12-9-20-25(2,3)10-6-11-27(20,21)5/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26-,27-/m0/s1 |
| InChI Key | MXIABMDPQNGKLU-RNACLOPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,9S,10R,11S,14S,15S,20S)-10-hydroxy-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docos-5-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8ee8bd60-858f-11ee-86e9-5b7097f6869b.jpg "2D Structure of [(1S,2R,4R,9S,10R,11S,14S,15S,20S)-10-hydroxy-1,15,19,19-tetramethyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,9.015,20]docos-5-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6497 | 64.97% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8092 | 80.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | - | 0.4002 | 40.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5397 | 53.97% |
| BSEP inhibitior | + | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | - | 0.4838 | 48.38% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.7175 | 71.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.8026 | 80.26% |
| CYP2C9 inhibition | - | 0.5191 | 51.91% |
| CYP2C19 inhibition | - | 0.6373 | 63.73% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | + | 0.5281 | 52.81% |
| CYP2C8 inhibition | + | 0.5086 | 50.86% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5376 | 53.76% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.4263 | 42.63% |
| Estrogen receptor binding | + | 0.8677 | 86.77% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.7483 | 74.83% |
| PPAR gamma | + | 0.6135 | 61.35% |
| Honey bee toxicity | - | 0.6804 | 68.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 98.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.35% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.94% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.16% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.30% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
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 | 10433603 |
| LOTUS | LTS0068675 |
| wikiData | Q105174159 |