Trichoderonic acid A
| Internal ID | 2117b233-93e0-42b0-bf63-5d2e12de9094 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5aS,6R,9S,9aS)-9-hydroxy-9-(methoxymethyl)-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(COC)O |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(COC)O |
| InChI | InChI=1S/C16H24O6/c1-9(2)11-4-5-16(20,8-21-3)13-12(11)6-10(14(17)18)7-22-15(13)19/h6,9,11-13,20H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12-,13-,16-/m1/s1 |
| InChI Key | GDHHKCMRHUSLJA-BRXULGCHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O6 |
| Molecular Weight | 312.36 g/mol |
| Exact Mass | 312.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| MLS005941361 |
| SMR004614075 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | + | 0.7269 | 72.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8709 | 87.09% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.7764 | 77.64% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.7456 | 74.56% |
| CYP2C9 inhibition | - | 0.7229 | 72.29% |
| CYP2C19 inhibition | - | 0.8118 | 81.18% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.8164 | 81.64% |
| CYP2C8 inhibition | - | 0.8526 | 85.26% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8729 | 87.29% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7626 | 76.26% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6806 | 68.06% |
| skin sensitisation | - | 0.7641 | 76.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6702 | 67.02% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | - | 0.7673 | 76.73% |
| PPAR gamma | - | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8405 | 84.05% |
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 | 95.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.18% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.21% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74015886 |
| LOTUS | LTS0198657 |
| wikiData | Q77280658 |