Trigohownin G, (rel)-
| Internal ID | ec17ca9c-f09d-46b5-bca6-4adb9f3463cc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2S,3S,3aR,4S,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,7-tetraacetyloxy-8-benzoyloxy-3a,9,10a-trihydroxy-2,5,10-trimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H50O15/c1-21(2)42(57-37(49)29-18-14-11-15-19-29)32(47)23(4)40(50)30-20-22(3)33(52-24(5)43)41(30,51)38(55-27(8)46)39(9,56-36(48)28-16-12-10-13-17-28)34(53-25(6)44)31(40)35(42)54-26(7)45/h10-19,22-23,30-35,38,47,50-51H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41+,42-/m0/s1 |
| InChI Key | BHWJAJREPXENPW-GUDQYKIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H50O15 |
| Molecular Weight | 794.80 g/mol |
| Exact Mass | 794.31497088 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEBI:67748 |
| Q27136223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | - | 0.8427 | 84.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5964 | 59.64% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9653 | 96.53% |
| P-glycoprotein inhibitior | + | 0.8420 | 84.20% |
| P-glycoprotein substrate | - | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.6847 | 68.47% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | - | 0.7647 | 76.47% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.7199 | 71.99% |
| CYP2C8 inhibition | + | 0.7156 | 71.56% |
| CYP inhibitory promiscuity | - | 0.6463 | 64.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | - | 0.6680 | 66.80% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7125 | 71.25% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6917 | 69.17% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.3772 | 37.72% |
| Estrogen receptor binding | + | 0.7727 | 77.27% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | + | 0.6484 | 64.84% |
| Glucocorticoid receptor binding | + | 0.7059 | 70.59% |
| Aromatase binding | + | 0.6309 | 63.09% |
| PPAR gamma | + | 0.7336 | 73.36% |
| Honey bee toxicity | - | 0.7346 | 73.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.85% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.58% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.89% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.51% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.47% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.61% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.89% | 94.97% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.67% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.80% | 90.00% |
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