Trichobotryside A
| Internal ID | a6c7cab2-d69f-42c5-a8f3-92bebc3f210a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,8S,11E,13R,16S)-5,13-dihydroxy-8,16-bis[(2S)-2-hydroxypropyl]-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| SMILES (Canonical) | CC(CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)O)CC(C)O)O)O |
| SMILES (Isomeric) | C[C@H](O)C[C@H]1OC(=O)/C=C/[C@@H](CC[C@H](OC(=O)/C=C/[C@@H](CC1)O)C[C@@H](O)C)O |
| InChI | InChI=1S/C20H32O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,13-18,21-24H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t13-,14-,15+,16+,17-,18-/m0/s1 |
| InChI Key | BEERLEXZFIUGCD-YJIXLFKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O8 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7839 | 78.39% |
| Caco-2 | - | 0.6902 | 69.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7842 | 78.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5670 | 56.70% |
| P-glycoprotein inhibitior | - | 0.5456 | 54.56% |
| P-glycoprotein substrate | - | 0.8706 | 87.06% |
| CYP3A4 substrate | - | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.6003 | 60.03% |
| CYP2C9 inhibition | - | 0.9144 | 91.44% |
| CYP2C19 inhibition | - | 0.9055 | 90.55% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.9152 | 91.52% |
| CYP2C8 inhibition | - | 0.9827 | 98.27% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9363 | 93.63% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.6952 | 69.52% |
| Skin corrosion | - | 0.8736 | 87.36% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4441 | 44.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5086 | 50.86% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6487 | 64.87% |
| Acute Oral Toxicity (c) | III | 0.6269 | 62.69% |
| Estrogen receptor binding | + | 0.7173 | 71.73% |
| Androgen receptor binding | - | 0.8129 | 81.29% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | + | 0.6344 | 63.44% |
| Aromatase binding | - | 0.4874 | 48.74% |
| PPAR gamma | - | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7200 | 72.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.91% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.50% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.67% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.91% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.12% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132599608 |
| LOTUS | LTS0109686 |
| wikiData | Q104932762 |