verrucarin L acetate
| Internal ID | 73003aaa-3baa-4566-a811-ff7127db82ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,3R,6S,8R,12E,18E,20Z,24R,25S)-5,13,25-trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O10/c1-17-9-10-34-24(31)7-5-6-8-25(32)39-21-13-23-29(16-36-29)27(21,4)28(15-35-26(33)11-17)14-20(37-19(3)30)18(2)12-22(28)38-23/h5-8,11-12,20-23H,9-10,13-16H2,1-4H3/b7-5+,8-6-,17-11+/t20-,21+,22+,23+,27+,28+,29?/m0/s1 |
| InChI Key | SNYKMGDHCWLQEW-GOMARCBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| [(1R,3R,6S,8R,12E,18E,20Z,24R,25S)-5,13,25-Trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] acetate |
| ((1R,3R,6S,8R,12E,18E,20Z,24R,25S)-5,13,25-trimethyl-11,17,22-trioxospiro(2,10,16,23-tetraoxatetracyclo(22.2.1.03,8.08,25)heptacosa-4,12,18,20-tetraene-26,2'-oxirane)-6-yl) acetate |
| RefChem:194020 |
| CHEBI:225508 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | - | 0.7197 | 71.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7515 | 75.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.9005 | 90.05% |
| P-glycoprotein substrate | + | 0.7715 | 77.15% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.9024 | 90.24% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7546 | 75.46% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6072 | 60.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.6261 | 62.61% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7070 | 70.70% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | IV | 0.4960 | 49.60% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | + | 0.8502 | 85.02% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.6464 | 64.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 98.30% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.45% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.49% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.22% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.49% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.48% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.43% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.14% | 94.00% |
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 | 21638539 |
| LOTUS | LTS0146763 |
| wikiData | Q77510536 |