12'-O-acetylisariotin A
| Internal ID | d9a2094f-f6ca-4016-a3c4-154b1a317c14 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(E)-12-oxo-12-[[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]amino]dodec-10-enyl] acetate |
| SMILES (Canonical) | CC(=O)OCCCCCCCCCC=CC(=O)NC1CC2(C3C(O3)C(C(C1O)C2=O)O)O |
| SMILES (Isomeric) | CC(=O)OCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)[C@H]([C@H]([C@H]1O)C2=O)O)O |
| InChI | InChI=1S/C23H35NO8/c1-14(25)31-12-10-8-6-4-2-3-5-7-9-11-16(26)24-15-13-23(30)21(29)17(18(15)27)19(28)20-22(23)32-20/h9,11,15,17-20,22,27-28,30H,2-8,10,12-13H2,1H3,(H,24,26)/b11-9+/t15-,17-,18-,19-,20-,22-,23+/m0/s1 |
| InChI Key | DAERPJXYZYHGTA-UFQSUENISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H35NO8 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8359 | 83.59% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5802 | 58.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9446 | 94.46% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7148 | 71.48% |
| P-glycoprotein inhibitior | - | 0.5235 | 52.35% |
| P-glycoprotein substrate | - | 0.5721 | 57.21% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8074 | 80.74% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.8684 | 86.84% |
| CYP2C8 inhibition | - | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | - | 0.8141 | 81.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3711 | 37.11% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6019 | 60.19% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7675 | 76.75% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | + | 0.5735 | 57.35% |
| Androgen receptor binding | - | 0.5136 | 51.36% |
| Thyroid receptor binding | - | 0.6405 | 64.05% |
| Glucocorticoid receptor binding | - | 0.4907 | 49.07% |
| Aromatase binding | + | 0.5266 | 52.66% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8335 | 83.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.98% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.70% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.55% | 90.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 91.77% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.36% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.05% | 94.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.95% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.28% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.18% | 88.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.52% | 80.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.39% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.61% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.33% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.20% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102452706 |
| LOTUS | LTS0135083 |
| wikiData | Q77385039 |