Trichodermanone B
| Internal ID | 77dbe6d2-6a5f-4200-907a-433aa16967a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (1R,2S,5S,7R,8R,10S,11Z)-2,10-dihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5-(hydroxymethyl)-5-methoxy-8,10-dimethyl-4-oxatricyclo[6.2.2.02,7]dodecane-9,12-dione |
| SMILES (Canonical) | CC=CC=CC(=C1C2C(C(=O)C(C1=O)(C3C2(COC(C3)(CO)OC)O)C)(C)O)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=C/1\[C@H]2[C@](C(=O)[C@@](C1=O)([C@@H]3[C@]2(CO[C@@](C3)(CO)OC)O)C)(C)O)/O |
| InChI | InChI=1S/C21H28O8/c1-5-6-7-8-12(23)14-15-19(3,26)17(25)18(2,16(14)24)13-9-20(10-22,28-4)29-11-21(13,15)27/h5-8,13,15,22-23,26-27H,9-11H2,1-4H3/b6-5+,8-7+,14-12-/t13-,15+,18-,19+,20+,21+/m1/s1 |
| InChI Key | YNIAATPACSDVQQ-DUCKNNKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7628 | 76.28% |
| Caco-2 | - | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6293 | 62.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6872 | 68.72% |
| P-glycoprotein inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein substrate | - | 0.6551 | 65.51% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.8782 | 87.82% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.8855 | 88.55% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8582 | 85.82% |
| CYP2C8 inhibition | - | 0.6632 | 66.32% |
| CYP inhibitory promiscuity | - | 0.9110 | 91.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7765 | 77.65% |
| Acute Oral Toxicity (c) | III | 0.6189 | 61.89% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.6490 | 64.90% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | + | 0.7778 | 77.78% |
| PPAR gamma | + | 0.6076 | 60.76% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7608 | 76.08% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.50% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.95% | 91.07% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.00% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.38% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16720812 |
| LOTUS | LTS0131327 |
| wikiData | Q77572872 |