9,11-Dihydrogracilin A
| Internal ID | a4a5dea6-e48f-48fa-9f89-9d317f0ef661 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | [(1S,3R,3aR,4E,5R,7aR)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23+/m1/s1 |
| InChI Key | OPYIJBCSSUHECU-QQPZZRCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL24859137 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5415 | 54.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | - | 0.3258 | 32.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5402 | 54.02% |
| P-glycoprotein inhibitior | + | 0.5875 | 58.75% |
| P-glycoprotein substrate | - | 0.8481 | 84.81% |
| CYP3A4 substrate | + | 0.6433 | 64.33% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.7447 | 74.47% |
| CYP2C9 inhibition | - | 0.6878 | 68.78% |
| CYP2C19 inhibition | - | 0.6863 | 68.63% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.6420 | 64.20% |
| CYP2C8 inhibition | - | 0.7336 | 73.36% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8624 | 86.24% |
| Skin irritation | - | 0.6070 | 60.70% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.6991 | 69.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6918 | 69.18% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5790 | 57.90% |
| skin sensitisation | - | 0.7162 | 71.62% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5230 | 52.30% |
| Acute Oral Toxicity (c) | III | 0.5059 | 50.59% |
| Estrogen receptor binding | + | 0.8410 | 84.10% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.41% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.89% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.79% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.76% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.61% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21634585 |
| LOTUS | LTS0020979 |
| wikiData | Q105196643 |