(2'E,7R,7'S,8S)-2',3'-Didehydro-7'-deoxo-2'-deoxy-7,8-epoxy-7'-[(R)-1-hydroxyethyl]verrucarin A
| Internal ID | 90b8f844-bf1e-49ad-9e1e-e41757a9a64d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,7,11,17,24-pentaoxapentacyclo[23.2.1.03,9.06,8.09,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-12,23-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O9/c1-16-9-10-33-19(18(3)30)7-5-6-8-23(31)37-20-13-22-29(15-35-29)27(20,4)28(14-34-24(32)11-16)21(36-22)12-17(2)25-26(28)38-25/h5-8,11-12,18-22,25-26,30H,9-10,13-15H2,1-4H3 |
| InChI Key | SVPSTMIMOGGJOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2'E,7R,7'S,8S)-2',3'-Didehydro-7'-deoxo-2'-deoxy-7,8-epoxy-7'-[(R)-1-hydroxyethyl]verrucarin A](https://plantaedb.com/storage/docs/compounds/2023/11/61657f20-85d2-11ee-bab0-b5bca43d1985.jpg "2D Structure of (2'E,7R,7'S,8S)-2',3'-Didehydro-7'-deoxo-2'-deoxy-7,8-epoxy-7'-[(R)-1-hydroxyethyl]verrucarin A")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9301 | 93.01% |
| Caco-2 | - | 0.6905 | 69.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9740 | 97.40% |
| P-glycoprotein inhibitior | + | 0.8389 | 83.89% |
| P-glycoprotein substrate | + | 0.8326 | 83.26% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.9538 | 95.38% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.9105 | 91.05% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7757 | 77.57% |
| CYP2C8 inhibition | + | 0.5548 | 55.48% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.5963 | 59.63% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7277 | 72.77% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6702 | 67.02% |
| Acute Oral Toxicity (c) | I | 0.4039 | 40.39% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.6326 | 63.26% |
| PPAR gamma | + | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.6534 | 65.34% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.65% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.84% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.98% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.96% | 85.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.37% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.23% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.06% | 93.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.91% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.38% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.03% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
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 | 162990891 |
| LOTUS | LTS0014251 |
| wikiData | Q104197710 |