Bulgarialactone B
| Internal ID | cfa32f09-53a1-4689-b8b4-af52a917b0bb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | CCC(C)C=CC=CC=CC(=O)C=C(C1=C2C=C3CC(OC=C3C(=O)C2(OC1=O)C)CO)O |
| SMILES (Isomeric) | CCC(C)/C=C/C=C/C=C/C(=O)/C=C(/C1=C2C=C3CC(OC=C3C(=O)[C@@]2(OC1=O)C)CO)\O |
| InChI | InChI=1S/C26H28O7/c1-4-16(2)9-7-5-6-8-10-18(28)13-22(29)23-21-12-17-11-19(14-27)32-15-20(17)24(30)26(21,3)33-25(23)31/h5-10,12-13,15-16,19,27,29H,4,11,14H2,1-3H3/b6-5+,9-7+,10-8+,22-13-/t16?,19?,26-/m1/s1 |
| InChI Key | HLAVRSKKJYOJBF-DMCYUOPFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL1215388 |
| BDBM50482547 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.7169 | 71.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7758 | 77.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7734 | 77.34% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8412 | 84.12% |
| P-glycoprotein inhibitior | + | 0.8115 | 81.15% |
| P-glycoprotein substrate | - | 0.5221 | 52.21% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.7306 | 73.06% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.8696 | 86.96% |
| CYP2C8 inhibition | + | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | - | 0.7820 | 78.20% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4903 | 49.03% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.5925 | 59.25% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7354 | 73.54% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5728 | 57.28% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6167 | 61.67% |
| Acute Oral Toxicity (c) | III | 0.6182 | 61.82% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | - | 0.5885 | 58.85% |
| Glucocorticoid receptor binding | + | 0.6785 | 67.85% |
| Aromatase binding | + | 0.5342 | 53.42% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.7866 | 78.66% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8882 | 88.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.34% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.00% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.48% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.72% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.86% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.83% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.76% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.18% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.78% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46927881 |
| LOTUS | LTS0254389 |
| wikiData | Q77494864 |