4-Deacetylneosolaniol
| Internal ID | 294a099a-9353-4011-98ff-d53737d3e04c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1 |
| InChI Key | FCLYQYOJLQDQNA-BNWDXEGFSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 4-Desacetylneosolaniol |
| TMR 1 |
| 74833-39-9 |
| 15-Acetyl-3-alpha,4-beta,8-alpha-trihydroxy-12,13-epoxytrichothec-9-ene |
| CHEMBL486002 |
| CHEBI:169236 |
| Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3-alpha,4-beta,8-alpha)- |
| NCGC00380760-01 |
| [(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| NCGC00380760-01_C17H24O7_(3beta,4alpha,8alpha)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8650 | 86.50% |
| Caco-2 | - | 0.7648 | 76.48% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6630 | 66.30% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7778 | 77.78% |
| P-glycoprotein inhibitior | - | 0.8587 | 85.87% |
| P-glycoprotein substrate | - | 0.7432 | 74.32% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.9611 | 96.11% |
| CYP2C9 inhibition | - | 0.9080 | 90.80% |
| CYP2C19 inhibition | - | 0.8305 | 83.05% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | - | 0.7525 | 75.25% |
| CYP inhibitory promiscuity | - | 0.9141 | 91.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.6525 | 65.25% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6527 | 65.27% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5013 | 50.13% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8661 | 86.61% |
| Acute Oral Toxicity (c) | I | 0.8198 | 81.98% |
| Estrogen receptor binding | + | 0.8607 | 86.07% |
| Androgen receptor binding | + | 0.5610 | 56.10% |
| Thyroid receptor binding | + | 0.5253 | 52.53% |
| Glucocorticoid receptor binding | + | 0.6381 | 63.81% |
| Aromatase binding | - | 0.5067 | 50.67% |
| PPAR gamma | + | 0.6533 | 65.33% |
| Honey bee toxicity | - | 0.7998 | 79.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5205 | 52.05% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 | 97.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.30% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.90% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.31% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.46% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.30% | 94.80% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.87% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 156312 |
| LOTUS | LTS0045904 |
| wikiData | Q82988087 |