Trigohownin I, (rel)-
| Internal ID | 22c819c4-2f73-4af9-99bd-b6a2a60b684e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,6,7-triacetyloxy-8-benzoyloxy-3a,5,9,10a-tetrahydroxy-2,5,10-trimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-4-yl] benzoate |
| SMILES (Canonical) | CC1CC2C3(C(C(C(C(C3C(C(C(C2(C1OC(=O)C)O)OC(=O)C4=CC=CC=C4)(C)O)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)O)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C4=CC=CC=C4)(C)O)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)O)C)O |
| InChI | InChI=1S/C40H48O14/c1-20(2)40(54-35(46)27-17-13-10-14-18-27)30(44)22(4)38(48)28-19-21(3)31(50-23(5)41)39(28,49)36(53-34(45)26-15-11-9-12-16-26)37(8,47)32(51-24(6)42)29(38)33(40)52-25(7)43/h9-18,21-22,28-33,36,44,47-49H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39+,40-/m0/s1 |
| InChI Key | VDMDRDCTAJFLHV-RYGFXTHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H48O14 |
| Molecular Weight | 752.80 g/mol |
| Exact Mass | 752.30440620 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEBI:67750 |
| Q27136225 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5964 | 59.64% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9481 | 94.81% |
| P-glycoprotein inhibitior | + | 0.8293 | 82.93% |
| P-glycoprotein substrate | - | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6707 | 67.07% |
| 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 | + | 0.7028 | 70.28% |
| 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 | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.6680 | 66.80% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7576 | 75.76% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6917 | 69.17% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4644 | 46.44% |
| Acute Oral Toxicity (c) | III | 0.3772 | 37.72% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | + | 0.6894 | 68.94% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.7296 | 72.96% |
| Honey bee toxicity | - | 0.7108 | 71.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.85% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.53% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.70% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.65% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.79% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.11% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.29% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
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compound!
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