Topsentolide B2
| Internal ID | ca1326a0-7532-4907-a285-2a38f24007a2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,4Z)-2-[(1E,3R,4R,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/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/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19+/m0/s1 |
| InChI Key | OIBRTSVGCWTYLU-TUDZHGKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL481453 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | - | 0.7750 | 77.50% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6477 | 64.77% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8340 | 83.40% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.8079 | 80.79% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | - | 0.9389 | 93.89% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | - | 0.8263 | 82.63% |
| CYP inhibitory promiscuity | - | 0.9717 | 97.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6653 | 66.53% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4724 | 47.24% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6335 | 63.35% |
| skin sensitisation | - | 0.7085 | 70.85% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8600 | 86.00% |
| Acute Oral Toxicity (c) | III | 0.5750 | 57.50% |
| Estrogen receptor binding | + | 0.7919 | 79.19% |
| Androgen receptor binding | - | 0.7924 | 79.24% |
| Thyroid receptor binding | - | 0.7259 | 72.59% |
| Glucocorticoid receptor binding | - | 0.5785 | 57.85% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | + | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6923 | 69.23% |
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 | 96.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.92% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.98% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.65% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.23% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.90% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.69% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.00% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11559066 |
| LOTUS | LTS0075735 |
| wikiData | Q105192431 |