Trichobamide A
| Internal ID | eea8ade2-4486-4d84-ae1e-190e0eb656a4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C(C(C=C(C4C2(C1)C)C)C=C)C(=O)C5C6C(=COC6(CC7=CC=C(O3)C=C7)NC5=O)C(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5[C@H]6C(=CO[C@@]6(CC7=CC=C(O3)C=C7)NC5=O)C(=O)C)C |
| InChI | InChI=1S/C35H41NO5/c1-7-22-13-19(4)28-26-25(22)31(38)27-30-24(20(5)37)16-40-35(30,36-33(27)39)15-21-8-10-23(11-9-21)41-32(26)29-18(3)12-17(2)14-34(28,29)6/h7-11,13,16-18,22,25-30,32H,1,12,14-15H2,2-6H3,(H,36,39)/t17-,18+,22-,25+,26-,27+,28+,29+,30-,32+,34+,35-/m1/s1 |
| InChI Key | UMGIXANYJQSEDL-SFXIMHOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H41NO5 |
| Molecular Weight | 555.70 g/mol |
| Exact Mass | 555.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7255 | 72.55% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4530 | 45.30% |
| OATP2B1 inhibitior | - | 0.7213 | 72.13% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.8423 | 84.23% |
| P-glycoprotein substrate | + | 0.7105 | 71.05% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.6365 | 63.65% |
| CYP2C19 inhibition | - | 0.6851 | 68.51% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.7731 | 77.31% |
| CYP2C8 inhibition | + | 0.6178 | 61.78% |
| CYP inhibitory promiscuity | - | 0.5247 | 52.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.3921 | 39.21% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6431 | 64.31% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8046 | 80.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7688 | 76.88% |
| Acute Oral Toxicity (c) | III | 0.5440 | 54.40% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.7529 | 75.29% |
| Thyroid receptor binding | + | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.6489 | 64.89% |
| PPAR gamma | + | 0.7236 | 72.36% |
| Honey bee toxicity | - | 0.6784 | 67.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 | 97.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.15% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.69% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.72% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.09% | 94.80% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.91% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.13% | 86.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.65% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.34% | 83.10% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.70% | 95.48% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.60% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.03% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139189394 |
| LOTUS | LTS0257635 |
| wikiData | Q105275541 |