(1R,3R,8R,13R,18E,20Z,24R,25S,26R)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,12,17,22-tetrone
| Internal ID | 7ee410b1-c5e0-4359-b31b-38c4c8934d4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,3R,8R,13R,18E,20Z,24R,25S,26R)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,12,17,22-tetrone |
| SMILES (Canonical) | CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1=O)C)CO4 |
| SMILES (Isomeric) | C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)C1=O)C)CO4 |
| InChI | InChI=1S/C27H32O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,25-,26-,27-/m1/s1 |
| InChI Key | YNYUKZXHQUUYMJ-CKPLFDCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,8R,13R,18E,20Z,24R,25S,26R)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,12,17,22-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/572b08e0-7fbf-11ee-ad3c-c9acaa9a434b.jpg "2D Structure of (1R,3R,8R,13R,18E,20Z,24R,25S,26R)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,12,17,22-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9648 | 96.48% |
| Caco-2 | - | 0.6538 | 65.38% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9875 | 98.75% |
| P-glycoprotein inhibitior | + | 0.8595 | 85.95% |
| P-glycoprotein substrate | + | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.6812 | 68.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.9034 | 90.34% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9147 | 91.47% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.7193 | 71.93% |
| CYP2C8 inhibition | - | 0.6081 | 60.81% |
| CYP inhibitory promiscuity | - | 0.9531 | 95.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5841 | 58.41% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | - | 0.6038 | 60.38% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8145 | 81.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7494 | 74.94% |
| Acute Oral Toxicity (c) | IV | 0.4284 | 42.84% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.7394 | 73.94% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8314 | 83.14% |
| Aromatase binding | + | 0.6383 | 63.83% |
| PPAR gamma | + | 0.6711 | 67.11% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.50% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.85% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.78% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.98% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.89% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.87% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.43% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.86% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.83% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.63% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163023236 |
| LOTUS | LTS0257759 |
| wikiData | Q105351172 |