Stachybotrysin I
| Internal ID | 3ddaba11-f73e-45f2-a8e4-57a8ad898336 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | 1-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]propan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O6/c1-13-6-7-20-24(3,4)23(30)18(29)11-25(20,5)26(13)10-16-17(28)9-15-12-31-19(8-14(2)27)21(15)22(16)32-26/h9,13,18-20,23,28-30H,6-8,10-12H2,1-5H3/t13-,18-,19+,20+,23-,25+,26-/m1/s1 |
| InChI Key | YQQLFNGTZOJDPF-XELABUQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.4937 | 49.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8547 | 85.47% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9020 | 90.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | - | 0.5405 | 54.05% |
| P-glycoprotein substrate | + | 0.5744 | 57.44% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.6807 | 68.07% |
| CYP3A4 inhibition | - | 0.6791 | 67.91% |
| CYP2C9 inhibition | - | 0.7923 | 79.23% |
| CYP2C19 inhibition | - | 0.8099 | 80.99% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.5495 | 54.95% |
| CYP2C8 inhibition | + | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.6800 | 68.00% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4732 | 47.32% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8325 | 83.25% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.8474 | 84.74% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.5527 | 55.27% |
| Glucocorticoid receptor binding | + | 0.7959 | 79.59% |
| Aromatase binding | + | 0.7360 | 73.60% |
| PPAR gamma | + | 0.7577 | 75.77% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 98.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.40% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.24% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.56% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.09% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
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 | 146682581 |
| LOTUS | LTS0235596 |
| wikiData | Q105352477 |