Stachybotrysin C
| Internal ID | 93ee4786-4ea8-48da-93c4-c7ab99151d2b |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | [(2S,3R,4aS,5R,6R,8aS)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)19(30)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19-,20+,22-,24+,25-/m1/s1 |
| InChI Key | ZTVXBYHCHQJAQR-JHAFVJHKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5797 | 57.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | + | 0.8416 | 84.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7407 | 74.07% |
| BSEP inhibitior | + | 0.5634 | 56.34% |
| P-glycoprotein inhibitior | - | 0.4935 | 49.35% |
| P-glycoprotein substrate | + | 0.5094 | 50.94% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | + | 0.6443 | 64.43% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.7850 | 78.50% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | + | 0.5400 | 54.00% |
| CYP2C8 inhibition | + | 0.5846 | 58.46% |
| CYP inhibitory promiscuity | - | 0.8138 | 81.38% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7022 | 70.22% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | + | 0.5576 | 55.76% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6763 | 67.63% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.9301 | 93.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4613 | 46.13% |
| Acute Oral Toxicity (c) | III | 0.4051 | 40.51% |
| Estrogen receptor binding | + | 0.8287 | 82.87% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.8406 | 84.06% |
| Aromatase binding | + | 0.7935 | 79.35% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.6873 | 68.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 99.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.82% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.90% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.70% | 98.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.03% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.83% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.97% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.38% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.54% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 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 | 139589735 |
| LOTUS | LTS0261369 |
| wikiData | Q105383281 |