Stypotriolaldehyde
| Internal ID | 10b19a02-8008-4a3e-9b54-b110fc5be47e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (1R,2S,4aR,4bS,7S,8aR,10aR)-2,4',5',7-tetrahydroxy-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-7'-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O6/c1-23(2)17-7-10-25(4)18(24(17,3)9-8-19(23)29)5-6-20(30)26(25)12-15-21(31)16(28)11-14(13-27)22(15)32-26/h11,13,17-20,28-31H,5-10,12H2,1-4H3/t17-,18+,19-,20-,24-,25+,26-/m0/s1 |
| InChI Key | UAJIAJOUVSPPNY-RDIJYYOSSA-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) | 107.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| RefChem:186167 |
| 863548-87-2 |
| CHEMBL470651 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6416 | 64.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7913 | 79.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.8166 | 81.66% |
| P-glycoprotein inhibitior | - | 0.6253 | 62.53% |
| P-glycoprotein substrate | - | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7148 | 71.48% |
| CYP3A4 inhibition | - | 0.6963 | 69.63% |
| CYP2C9 inhibition | - | 0.8188 | 81.88% |
| CYP2C19 inhibition | - | 0.7197 | 71.97% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | + | 0.7111 | 71.11% |
| CYP2C8 inhibition | + | 0.5100 | 51.00% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5401 | 54.01% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8922 | 89.22% |
| Skin irritation | - | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.8776 | 87.76% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.7945 | 79.45% |
| PPAR gamma | + | 0.6793 | 67.93% |
| Honey bee toxicity | - | 0.8377 | 83.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 99.31% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.00% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.01% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.67% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.52% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.28% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.92% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.50% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 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 | 44559223 |
| LOTUS | LTS0109371 |
| wikiData | Q105268848 |