(3alpha,4beta)-3,15-Diacetoxyscirpene-4-ol
| Internal ID | ee261115-0129-4985-9798-a2108b2dfe37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,7R,9R,10R,11S,12S)-10-acetyloxy-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)OC(=O)C)O)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)O)C)COC(=O)C |
| InChI | InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(25-12(3)21)15(22)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 |
| InChI Key | ZPPOOYJPNZHNBT-NMAPUUFXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| IAQ013A6PR |
| 6121-60-4 |
| Anguidine deriv 3,15-diacetoxyscirpene-4-ol |
| (3alpha,4beta)-3,15-Diacetoxyscirpene-4-ol |
| NSC-301462 |
| NSC 301462 |
| UNII-IAQ013A6PR |
| Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 3,15-diacetate, (3alpha,4beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9004 | 90.04% |
| Caco-2 | + | 0.5636 | 56.36% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7705 | 77.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.6300 | 63.00% |
| P-glycoprotein substrate | - | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.9190 | 91.90% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.8500 | 85.00% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.7389 | 73.89% |
| CYP2C8 inhibition | - | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | - | 0.8829 | 88.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6371 | 63.71% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.5631 | 56.31% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6133 | 61.33% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5465 | 54.65% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5531 | 55.31% |
| Acute Oral Toxicity (c) | I | 0.8324 | 83.24% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.6544 | 65.44% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.7273 | 72.73% |
| Aromatase binding | + | 0.5601 | 56.01% |
| PPAR gamma | + | 0.6664 | 66.64% |
| Honey bee toxicity | - | 0.7963 | 79.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.44% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.85% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.24% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.63% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91809628 |
| LOTUS | LTS0168111 |
| wikiData | Q76806904 |