Stachybotrin B
| Internal ID | 023120f7-2b68-4229-b412-576d0419b424 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31NO4/c1-14(2)7-5-8-15(3)9-6-10-23(4)20(26)12-17-19(25)11-16-18(21(17)28-23)13-24-22(16)27/h7,9,11,20,25-26H,5-6,8,10,12-13H2,1-4H3,(H,24,27)/b15-9+/t20-,23-/m0/s1 |
| InChI Key | XGUHYRYUXUVLOK-BHNVPJQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H31NO4 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| MEGxm0_000035 |
| SCHEMBL2624847 |
| ACon1_001410 |
| NCGC00180535-01 |
| (2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.6367 | 63.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7360 | 73.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7394 | 73.94% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5451 | 54.51% |
| CYP3A4 substrate | + | 0.6334 | 63.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | - | 0.7935 | 79.35% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.8142 | 81.42% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.5848 | 58.48% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.7593 | 75.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6740 | 67.40% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5676 | 56.76% |
| Acute Oral Toxicity (c) | III | 0.6018 | 60.18% |
| Estrogen receptor binding | + | 0.7335 | 73.35% |
| Androgen receptor binding | + | 0.5230 | 52.30% |
| Thyroid receptor binding | + | 0.7274 | 72.74% |
| Glucocorticoid receptor binding | + | 0.7531 | 75.31% |
| Aromatase binding | + | 0.7268 | 72.68% |
| PPAR gamma | + | 0.8312 | 83.12% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 | 99.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.18% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.60% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.24% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.35% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.28% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.50% | 85.30% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.29% | 85.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.96% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.92% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.40% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10249507 |
| LOTUS | LTS0127460 |
| wikiData | Q75069736 |