Verrucarin X
| Internal ID | a073730c-bf10-4485-a48a-11b55f651af3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-12-hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O11/c1-15-8-10-34-20(28)5-3-4-6-21(29)38-17-12-19-27(14-36-27)25(17,2)26(13-35-24(33)22(15)30)9-7-16(23(31)32)11-18(26)37-19/h3-6,11,15,17-19,22,30H,7-10,12-14H2,1-2H3,(H,31,32)/b5-3+,6-4-/t15-,17-,18-,19-,22+,25-,26-,27+/m1/s1 |
| InChI Key | UKQUNUSSEKGBDS-XDXDYSKPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O11 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| ACon1_002181 |
| (1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-12-Hydroxy-13,25-dimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.7874 | 78.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8243 | 82.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6291 | 62.91% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.7284 | 72.84% |
| P-glycoprotein substrate | + | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.9174 | 91.74% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.8053 | 80.53% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | - | 0.9683 | 96.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5746 | 57.46% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8632 | 86.32% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | I | 0.5295 | 52.95% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.7548 | 75.48% |
| Thyroid receptor binding | - | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.6889 | 68.89% |
| PPAR gamma | + | 0.6497 | 64.97% |
| Honey bee toxicity | - | 0.7476 | 74.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 95.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.67% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.90% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.22% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.95% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.74% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.32% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.77% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.11% | 93.00% |
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 | 24123444 |
| LOTUS | LTS0199535 |
| wikiData | Q77421977 |