Butyrolactol B
| Internal ID | b4a50565-a2cf-494b-afa9-9b0c9f8ded30 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3,4-dihydroxy-5-[(8E,10E,14Z,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O9/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3)19(28)20(29)21(30)22(31)23(32)26-24(33)25(34)27(35)36-26/h5,7-12,14,17-26,28-34H,4,6,13,15-16H2,1-3H3/b7-5-,10-8+,11-9+,14-12+ |
| InChI Key | QOXADYBJIYSAHC-RVPOWQAWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H44O9 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7309 | 73.09% |
| Caco-2 | - | 0.8527 | 85.27% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6209 | 62.09% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7932 | 79.32% |
| P-glycoprotein inhibitior | - | 0.5629 | 56.29% |
| P-glycoprotein substrate | - | 0.6145 | 61.45% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 0.8366 | 83.66% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.6865 | 68.65% |
| CYP2C9 inhibition | - | 0.7515 | 75.15% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.7317 | 73.17% |
| CYP2C8 inhibition | - | 0.8924 | 89.24% |
| CYP inhibitory promiscuity | - | 0.8262 | 82.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | - | 0.6151 | 61.51% |
| Skin corrosion | - | 0.8457 | 84.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7838 | 78.38% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7683 | 76.83% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | - | 0.6337 | 63.37% |
| Thyroid receptor binding | + | 0.5653 | 56.53% |
| Glucocorticoid receptor binding | + | 0.6102 | 61.02% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | + | 0.6766 | 67.66% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9150 | 91.50% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.33% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.82% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.24% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.64% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.15% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.51% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.12% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.22% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.06% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10255851 |
| LOTUS | LTS0202160 |
| wikiData | Q77423923 |