(1R,2R,3S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
| Internal ID | 178cbd54-3156-405c-8a1a-61c663627f01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,2R,3S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
| SMILES (Canonical) | CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO |
| SMILES (Isomeric) | CC1=CC2[C@]([C@@H](C1=O)O)([C@]3(C[C@H](C(C34CO4)O2)O)C)CO |
| InChI | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9?,11-,12?,13-,14-,15?/m1/s1 |
| InChI Key | LINOMUASTDIRTM-GPBIUMILSA-N |
| Popularity | 956 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Rd toxin |
![2D Structure of (1R,2R,3S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/rd-toxin-457facabbf2449514ea3f304c5cdf374.jpg "2D Structure of (1R,2R,3S,10R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9271 | 92.71% |
| Caco-2 | - | 0.9373 | 93.73% |
| Blood Brain Barrier | + | 0.6639 | 66.39% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5915 | 59.15% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8366 | 83.66% |
| BSEP inhibitior | - | 0.8375 | 83.75% |
| P-glycoprotein inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein substrate | - | 0.6889 | 68.89% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.9090 | 90.90% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.8913 | 89.13% |
| CYP2C8 inhibition | - | 0.9303 | 93.03% |
| CYP inhibitory promiscuity | - | 0.9220 | 92.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8214 | 82.14% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5722 | 57.22% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6757 | 67.57% |
| Acute Oral Toxicity (c) | I | 0.7287 | 72.87% |
| Estrogen receptor binding | + | 0.6684 | 66.84% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | - | 0.4794 | 47.94% |
| Aromatase binding | - | 0.5126 | 51.26% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8920 | 89.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8913 | 89.13% |
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 | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.18% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.52% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.06% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
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 | 44715213 |
| LOTUS | LTS0131663 |
| wikiData | Q104385427 |