[(1R,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
| Internal ID | 3ef5c4c4-4793-402f-b61d-2ce4d4cbd844 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1=O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](CC1=O)([C@@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| InChI | InChI=1S/C19H24O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13-16,23H,6-8H2,1-4H3/t13-,14-,15-,16-,17+,18-,19-/m1/s1 |
| InChI Key | FAQMCKSIBZGZIB-YOLPFRQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O8 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0aaaebb0-847c-11ee-91ef-59877da09bdd.jpg "2D Structure of [(1R,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | - | 0.5253 | 52.53% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7414 | 74.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6757 | 67.57% |
| P-glycoprotein inhibitior | - | 0.5667 | 56.67% |
| P-glycoprotein substrate | - | 0.7272 | 72.72% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8877 | 88.77% |
| Skin irritation | - | 0.6579 | 65.79% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5812 | 58.12% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.9399 | 93.99% |
| Acute Oral Toxicity (c) | I | 0.7990 | 79.90% |
| Estrogen receptor binding | + | 0.8261 | 82.61% |
| Androgen receptor binding | + | 0.6205 | 62.05% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.5940 | 59.40% |
| Aromatase binding | - | 0.5907 | 59.07% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.7846 | 78.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9335 | 93.35% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.75% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.68% | 96.77% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.00% | 81.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.60% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.26% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.08% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163027190 |
| LOTUS | LTS0147467 |
| wikiData | Q104992390 |