Stachybotrin A
| Internal ID | c055683b-2a20-4da8-8a2c-afc10dc2d411 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (2S,3S)-3,5-dihydroxy-2-[(3E)-4-(hydroxymethyl)-8-methylnona-3,7-dienyl]-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CNC3=O)O)O)C)CO)C |
| SMILES (Isomeric) | CC(=CCC/C(=C\CC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CNC3=O)O)O)C)/CO)C |
| InChI | InChI=1S/C23H31NO5/c1-14(2)6-4-7-15(13-25)8-5-9-23(3)20(27)11-17-19(26)10-16-18(21(17)29-23)12-24-22(16)28/h6,8,10,20,25-27H,4-5,7,9,11-13H2,1-3H3,(H,24,28)/b15-8+/t20-,23-/m0/s1 |
| InChI Key | ZVZKOARXMVUPBB-KWOFNGTCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H31NO5 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7187 | 71.87% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7441 | 74.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | - | 0.5337 | 53.37% |
| P-glycoprotein substrate | + | 0.6115 | 61.15% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.6943 | 69.43% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.6864 | 68.64% |
| CYP2C8 inhibition | - | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.7983 | 79.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5142 | 51.42% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5174 | 51.74% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4544 | 45.44% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | + | 0.7415 | 74.15% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | + | 0.7999 | 79.99% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9201 | 92.01% |
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 | 99.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.89% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.15% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.49% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.97% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.29% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.15% | 91.38% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.02% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.97% | 85.30% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.95% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.29% | 93.03% |
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 | 132472759 |
| LOTUS | LTS0062128 |
| wikiData | Q75055015 |