Stemphyltoxin II
| Internal ID | aca86d53-8fef-491a-9f25-aba0155c10fb |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | (10R,11S,12R,14R)-5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25H,5-6H2/t16-,18+,19-,20-/m0/s1 |
| InChI Key | UBVHBTLDPUYTDO-RNQOJCNYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3338989 |
| SCHEMBL22837288 |
| DTXSID80971688 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | - | 0.7257 | 72.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.7912 | 79.12% |
| P-glycoprotein inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein substrate | - | 0.8198 | 81.98% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | - | 0.8416 | 84.16% |
| CYP2C9 inhibition | - | 0.7988 | 79.88% |
| CYP2C19 inhibition | - | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.7542 | 75.42% |
| CYP2C8 inhibition | - | 0.7639 | 76.39% |
| CYP inhibitory promiscuity | - | 0.9518 | 95.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | + | 0.6353 | 63.53% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9029 | 90.29% |
| Ames mutagenesis | + | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8596 | 85.96% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7818 | 78.18% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6363 | 63.63% |
| Acute Oral Toxicity (c) | III | 0.4857 | 48.57% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | - | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | + | 0.7308 | 73.08% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7722 | 77.22% |
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 | 99.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.53% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.12% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.23% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.85% | 93.04% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.49% | 96.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.75% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
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 | 9884761 |
| LOTUS | LTS0264818 |
| wikiData | Q77371711 |