Roridin K acetate
| Internal ID | 2937b004-8bd7-47b0-9fbb-53e67748b882 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,3R,6S,8R,12E,18E,20Z,24R,25S)-17-(1-hydroxyethyl)-5,13,25-trimethyl-11,22-dioxospiro[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/C31H40O10/c1-18-10-11-36-22(20(3)32)8-6-7-9-27(34)41-24-14-26-31(17-38-31)29(24,5)30(16-37-28(35)12-18)15-23(39-21(4)33)19(2)13-25(30)40-26/h6-9,12-13,20,22-26,32H,10-11,14-17H2,1-5H3/b8-6+,9-7-,18-12+/t20?,22?,23-,24+,25+,26+,29+,30+,31?/m0/s1 |
| InChI Key | BMAGQNXTRVVGHR-JXDVDHGDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H40O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9147 | 91.47% |
| Caco-2 | - | 0.7536 | 75.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7923 | 79.23% |
| OATP2B1 inhibitior | - | 0.7219 | 72.19% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9936 | 99.36% |
| P-glycoprotein inhibitior | + | 0.8758 | 87.58% |
| P-glycoprotein substrate | + | 0.8624 | 86.24% |
| CYP3A4 substrate | + | 0.7081 | 70.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.8878 | 88.78% |
| CYP2C19 inhibition | - | 0.9075 | 90.75% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.7453 | 74.53% |
| CYP2C8 inhibition | + | 0.6166 | 61.66% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.5635 | 56.35% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7375 | 73.75% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5603 | 56.03% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5168 | 51.68% |
| Acute Oral Toxicity (c) | I | 0.6239 | 62.39% |
| Estrogen receptor binding | + | 0.8394 | 83.94% |
| Androgen receptor binding | + | 0.7033 | 70.33% |
| Thyroid receptor binding | + | 0.5396 | 53.96% |
| Glucocorticoid receptor binding | + | 0.8601 | 86.01% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.5962 | 59.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 98.90% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.66% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.98% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.96% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.92% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.21% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.81% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.34% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.35% | 97.79% |
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 | 139587806 |
| LOTUS | LTS0209567 |
| wikiData | Q77610701 |