Trichophycin D
| Internal ID | 3c6d4fd9-b52a-42fb-8fd9-4ea60fa94f4b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (E,4S,5R,7R,10R,12E)-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol |
| SMILES (Canonical) | CC(CCC(CC(=CCl)CCCC#C)O)CC(C)C(CC=CCl)O |
| SMILES (Isomeric) | C[C@H](CC[C@H](C/C(=C/Cl)/CCCC#C)O)C[C@@H](C)[C@H](C/C=C/Cl)O |
| InChI | InChI=1S/C20H32Cl2O2/c1-4-5-6-8-18(15-22)14-19(23)11-10-16(2)13-17(3)20(24)9-7-12-21/h1,7,12,15-17,19-20,23-24H,5-6,8-11,13-14H2,2-3H3/b12-7+,18-15+/t16-,17-,19-,20+/m1/s1 |
| InChI Key | FHIUEIGHOUMYJW-AUHSEPBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32Cl2O2 |
| Molecular Weight | 375.40 g/mol |
| Exact Mass | 374.1779356 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| CHEMBL4760959 |
| DTXSID801047306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8017 | 80.17% |
| P-glycoprotein inhibitior | - | 0.6693 | 66.93% |
| P-glycoprotein substrate | - | 0.6217 | 62.17% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7526 | 75.26% |
| CYP3A4 inhibition | - | 0.5324 | 53.24% |
| CYP2C9 inhibition | - | 0.8033 | 80.33% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.5302 | 53.02% |
| CYP2C8 inhibition | - | 0.7017 | 70.17% |
| CYP inhibitory promiscuity | - | 0.6180 | 61.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5613 | 56.13% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.8331 | 83.31% |
| Eye irritation | - | 0.9936 | 99.36% |
| Skin irritation | - | 0.7116 | 71.16% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6927 | 69.27% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | + | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7666 | 76.66% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5392 | 53.92% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | - | 0.7262 | 72.62% |
| Thyroid receptor binding | + | 0.6339 | 63.39% |
| Glucocorticoid receptor binding | + | 0.7930 | 79.30% |
| Aromatase binding | + | 0.6613 | 66.13% |
| PPAR gamma | - | 0.5421 | 54.21% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.96% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.09% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.51% | 92.51% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.70% | 92.86% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.37% | 98.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.06% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.05% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683651 |
| LOTUS | LTS0197910 |
| wikiData | Q104202994 |