3,7,8,15-Scirpenetetrol
| Internal ID | 813c8f56-9920-4a8b-aeff-ab71d5a1ba60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3,4,10-triol |
| SMILES (Canonical) | CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)O)C)CO |
| SMILES (Isomeric) | CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)O)C)CO |
| InChI | InChI=1S/C15H22O6/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/h3,8-12,16-19H,4-6H2,1-2H3 |
| InChI Key | QNKGXSIDHDDDHD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H22O6 |
| Molecular Weight | 298.33 g/mol |
| Exact Mass | 298.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEBI:174839 |
| 12,13-Epoxy-9-trichothecene-3,7,8,15-tetrol |
| 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3,4,10-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8031 | 80.31% |
| Caco-2 | - | 0.8997 | 89.97% |
| Blood Brain Barrier | + | 0.5256 | 52.56% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8052 | 80.52% |
| BSEP inhibitior | - | 0.9007 | 90.07% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.5871 | 58.71% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.8049 | 80.49% |
| CYP2D6 substrate | - | 0.7562 | 75.62% |
| CYP3A4 inhibition | - | 0.9387 | 93.87% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | - | 0.8317 | 83.17% |
| CYP inhibitory promiscuity | - | 0.9478 | 94.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.6975 | 69.75% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7855 | 78.55% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6157 | 61.57% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | I | 0.7473 | 74.73% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | + | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.5844 | 58.44% |
| Aromatase binding | + | 0.5322 | 53.22% |
| PPAR gamma | - | 0.5585 | 55.85% |
| Honey bee toxicity | - | 0.8645 | 86.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8688 | 86.88% |
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 | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.87% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.27% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.35% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.22% | 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 | 14587765 |
| LOTUS | LTS0240155 |
| wikiData | Q105224519 |