Acetodalmanol B
| Internal ID | 8b7291a7-156d-44d5-af2b-b686080af4e9 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids |
| IUPAC Name | (17R,18R)-18-[(2R)-4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione |
| SMILES (Canonical) | CC1C(C2=C3C(=O)C=CC=C3OC4=CC(=O)C5=C(C(=C(C)O)C(=C1C5=C42)O)O)C(C)CC(=O)C6=C(C=CC=C6O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](C2=C3C(=O)C=CC=C3OC4=CC(=O)C5=C(C(=C(C)O)C(=C1C5=C42)O)O)[C@H](C)CC(=O)C6=C(C=CC=C6O)O |
| InChI | InChI=1S/C32H26O9/c1-12(10-18(37)25-15(34)6-4-7-16(25)35)22-13(2)23-30-27(32(40)24(14(3)33)31(23)39)19(38)11-21-28(30)29(22)26-17(36)8-5-9-20(26)41-21/h4-9,11-13,22,33-35,39-40H,10H2,1-3H3/t12-,13-,22-/m1/s1 |
| InChI Key | QGXAARBBGWHTQS-GIYNXVAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H26O9 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | - | 0.6549 | 65.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6209 | 62.09% |
| OATP2B1 inhibitior | + | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8313 | 83.13% |
| P-glycoprotein inhibitior | - | 0.4612 | 46.12% |
| P-glycoprotein substrate | + | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | + | 0.6609 | 66.09% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | + | 0.5315 | 53.15% |
| CYP2C9 inhibition | + | 0.7545 | 75.45% |
| CYP2C19 inhibition | + | 0.5155 | 51.55% |
| CYP2D6 inhibition | - | 0.7727 | 77.27% |
| CYP1A2 inhibition | + | 0.7584 | 75.84% |
| CYP2C8 inhibition | + | 0.5206 | 52.06% |
| CYP inhibitory promiscuity | + | 0.7908 | 79.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8757 | 87.57% |
| Skin irritation | - | 0.7193 | 71.93% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.5272 | 52.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8315 | 83.15% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6591 | 65.91% |
| skin sensitisation | - | 0.7301 | 73.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6282 | 62.82% |
| Acute Oral Toxicity (c) | I | 0.4017 | 40.17% |
| Estrogen receptor binding | + | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.7959 | 79.59% |
| Aromatase binding | + | 0.5823 | 58.23% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.67% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.72% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.78% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.74% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.53% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.14% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136731832 |
| LOTUS | LTS0124856 |
| wikiData | Q77570982 |