Biverlactone D
| Internal ID | 06e02d96-d9a2-4201-80f9-c1cfa0d6d992 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3Z)-3-[(5R)-5-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxooxolan-3-ylidene]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9,11,13,16,18,22H,4-8,10,12H2,1-3H3,(H,20,21)/b14-11+,15-9-/t13?,16-,18+/m1/s1 |
| InChI Key | NNWCGBORNRHSIQ-JBCOBXOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8121 | 81.21% |
| P-glycoprotein inhibitior | - | 0.5858 | 58.58% |
| P-glycoprotein substrate | - | 0.6552 | 65.52% |
| CYP3A4 substrate | + | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 0.5676 | 56.76% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | + | 0.5486 | 54.86% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.6109 | 61.09% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.8569 | 85.69% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6159 | 61.59% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5225 | 52.25% |
| skin sensitisation | - | 0.8309 | 83.09% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5691 | 56.91% |
| Acute Oral Toxicity (c) | III | 0.4785 | 47.85% |
| Estrogen receptor binding | + | 0.5481 | 54.81% |
| Androgen receptor binding | - | 0.6837 | 68.37% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6500 | 65.00% |
| Aromatase binding | - | 0.6815 | 68.15% |
| PPAR gamma | - | 0.5160 | 51.60% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6108 | 61.08% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 98.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.12% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.82% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.89% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.46% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.83% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.31% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.97% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.04% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.72% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.25% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.68% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.10% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.96% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139587754 |
| LOTUS | LTS0269161 |
| wikiData | Q77573281 |