Trichoharzin
| Internal ID | 05222610-f061-4d20-8a65-802d29f18273 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | (E)-5-[[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]oxy]-3-methyl-5-oxopent-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O7/c1-6-15(3)18-8-7-17-23(25(18,5)20(27)9-10-26)16(4)13-19(24(17)31)32-22(30)12-14(2)11-21(28)29/h7-8,12,15-19,23-24,26,31H,6,9-11,13H2,1-5H3,(H,28,29)/b14-12+/t15-,16-,17-,18-,19-,23+,24+,25-/m1/s1 |
| InChI Key | PRBYUWKAOZFGIV-RMIUVHOZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| Q58211897 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.7526 | 75.26% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.6683 | 66.83% |
| P-glycoprotein inhibitior | - | 0.4807 | 48.07% |
| P-glycoprotein substrate | + | 0.5612 | 56.12% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9134 | 91.34% |
| CYP3A4 inhibition | - | 0.5945 | 59.45% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.9143 | 91.43% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8615 | 86.15% |
| CYP2C8 inhibition | - | 0.6412 | 64.12% |
| CYP inhibitory promiscuity | - | 0.8679 | 86.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8270 | 82.70% |
| Acute Oral Toxicity (c) | III | 0.6723 | 67.23% |
| Estrogen receptor binding | + | 0.7738 | 77.38% |
| Androgen receptor binding | - | 0.4842 | 48.42% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6188 | 61.88% |
| PPAR gamma | - | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.6100 | 61.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.15% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.05% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.74% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.53% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.34% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.23% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.67% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.21% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.62% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.01% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.95% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.07% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.86% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 81.81% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76853359 |
| LOTUS | LTS0088719 |
| wikiData | Q58211897 |