Bistachybotrysin K
| Internal ID | 3432b383-56cb-4d8a-871c-14a611e5b738 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H62O9/c1-22-9-11-30-41(3,4)32(49)13-15-43(30,7)45(22)19-26-28(47)17-24-21-52-40-35-25(36(51)39(53-40)34(24)37(26)54-45)18-29(48)27-20-46(55-38(27)35)23(2)10-12-31-42(5,6)33(50)14-16-44(31,46)8/h17-18,22-23,30-33,36,39-40,47-51H,9-16,19-21H2,1-8H3/t22-,23-,30+,31+,32-,33-,36-,39-,40-,43+,44+,45-,46-/m1/s1 |
| InChI Key | XSTHELSWBAYTOI-VBLLDVAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H62O9 |
| Molecular Weight | 759.00 g/mol |
| Exact Mass | 758.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 8.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7490 | 74.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.8368 | 83.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9452 | 94.52% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 0.7634 | 76.34% |
| CYP2D6 substrate | + | 0.3622 | 36.22% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.8180 | 81.80% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.5742 | 57.42% |
| CYP2C8 inhibition | + | 0.6873 | 68.73% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7600 | 76.00% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.4930 | 49.30% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7865 | 78.65% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.7225 | 72.25% |
| Aromatase binding | + | 0.6883 | 68.83% |
| PPAR gamma | + | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 98.87% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.63% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.31% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.44% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.69% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.16% | 91.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.15% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.67% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.46% | 89.05% |
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 | 146682594 |
| LOTUS | LTS0076459 |
| wikiData | Q105341248 |