Trichophycin A
| Internal ID | be275829-cd42-446b-b303-669749c30648 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-diene-4,10,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47ClO3/c1-5-11-28(32)23(3)12-9-10-15-29(33)24(4)18-22(2)16-17-27(31)20-26(21-30)19-25-13-7-6-8-14-25/h5-8,13-14,21-24,27-29,31-33H,1,9-12,15-20H2,2-4H3 |
| InChI Key | ORENNUJWZUSRAQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H47ClO3 |
| Molecular Weight | 479.10 g/mol |
| Exact Mass | 478.3213731 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| DTXSID901047359 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.7816 | 78.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6507 | 65.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6214 | 62.14% |
| P-glycoprotein inhibitior | - | 0.4356 | 43.56% |
| P-glycoprotein substrate | - | 0.5208 | 52.08% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3458 | 34.58% |
| CYP3A4 inhibition | + | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.6558 | 65.58% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | - | 0.7406 | 74.06% |
| CYP2C8 inhibition | - | 0.5594 | 55.94% |
| CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6859 | 68.59% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7253 | 72.53% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8446 | 84.46% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | + | 0.6415 | 64.15% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4860 | 48.60% |
| Acute Oral Toxicity (c) | III | 0.7270 | 72.70% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.5877 | 58.77% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.6260 | 62.60% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | + | 0.6088 | 60.88% |
| Honey bee toxicity | - | 0.8378 | 83.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.71% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.38% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.02% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.83% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.31% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.76% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590413 |
| LOTUS | LTS0227427 |
| wikiData | Q104193659 |