Topsentolide B1
| Internal ID | c471b484-1b11-4181-b925-62791c6ec8e6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h6-7,9-10,15-19,21-22H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18+,19+/m0/s1 |
| InChI Key | MDCUPALPRUQMSF-LWKIYNMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| (2S,4Z)-2-((1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one |
| (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one |
| RefChem:190434 |
| 886193-06-2 |
| CHEMBL481257 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.6826 | 68.26% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5284 | 52.84% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6478 | 64.78% |
| P-glycoprotein inhibitior | - | 0.7202 | 72.02% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | + | 0.5793 | 57.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.6973 | 69.73% |
| CYP2C9 inhibition | - | 0.9374 | 93.74% |
| CYP2C19 inhibition | - | 0.7690 | 76.90% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.6512 | 65.12% |
| CYP2C8 inhibition | - | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7088 | 70.88% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | - | 0.8820 | 88.20% |
| Skin irritation | - | 0.5696 | 56.96% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4337 | 43.37% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6980 | 69.80% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | IV | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | - | 0.6933 | 69.33% |
| Thyroid receptor binding | - | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | - | 0.4910 | 49.10% |
| Aromatase binding | - | 0.5866 | 58.66% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5287 | 52.87% |
| Fish aquatic toxicity | + | 0.9223 | 92.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.17% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.53% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.49% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.63% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.61% | 97.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.44% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11695736 |
| LOTUS | LTS0261045 |
| wikiData | Q105161603 |