Bistachybotrysin C
| Internal ID | b3d01332-2697-43a0-a496-960f24f845ae |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H62O11/c1-20-9-11-30-41(3,4)38(52)28(49)17-43(30,7)45(20)15-24-26(47)13-22-19-54-40-33-23(34(51)37(55-40)32(22)35(24)56-45)14-27(48)25-16-46(57-36(25)33)21(2)10-12-31-42(5,6)39(53)29(50)18-44(31,46)8/h13-14,20-21,28-31,34,37-40,47-53H,9-12,15-19H2,1-8H3/t20-,21-,28-,29-,30+,31+,34+,37+,38-,39-,40+,43+,44+,45-,46-/m1/s1 |
| InChI Key | MLVCZMRRTGYXLM-ZVINPGDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H62O11 |
| Molecular Weight | 791.00 g/mol |
| Exact Mass | 790.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| RefChem:120522 |
| CHEBI:215443 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9279 | 92.79% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.8706 | 87.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | + | 0.7445 | 74.45% |
| P-glycoprotein substrate | + | 0.5225 | 52.25% |
| CYP3A4 substrate | + | 0.7026 | 70.26% |
| CYP2C9 substrate | - | 0.7687 | 76.87% |
| CYP2D6 substrate | - | 0.6724 | 67.24% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.8137 | 81.37% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | + | 0.6830 | 68.30% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.7341 | 73.41% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7684 | 76.84% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8866 | 88.66% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | III | 0.4921 | 49.21% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.7766 | 77.66% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.6926 | 69.26% |
| Aromatase binding | + | 0.6879 | 68.79% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7294 | 72.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.20% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.85% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.28% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.85% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.87% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.79% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.21% | 100.00% |
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 | 146684011 |
| LOTUS | LTS0274255 |
| wikiData | Q105167183 |