Bicycloalternarene B
| Internal ID | 8feac101-324c-4486-ab3f-418e16f90024 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S,5R)-5-hydroxy-2-[(E,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-13(7-10-17(23)20(2,3)25)6-5-11-21(4,26)18-12-14-16(27-18)9-8-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/b13-6+/t15-,17-,18+,21?/m1/s1 |
| InChI Key | GNNBTXNIZDKENT-WBSCRLJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| RefChem:119742 |
| CHEBI:204791 |
| (2S,5R)-5-hydroxy-2-[(E,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzouran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5521 | 55.21% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein inhibitior | - | 0.6190 | 61.90% |
| P-glycoprotein substrate | - | 0.5949 | 59.49% |
| CYP3A4 substrate | + | 0.6162 | 61.62% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.6260 | 62.60% |
| CYP2C9 inhibition | - | 0.7259 | 72.59% |
| CYP2C19 inhibition | - | 0.6805 | 68.05% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6475 | 64.75% |
| CYP2C8 inhibition | - | 0.8258 | 82.58% |
| CYP inhibitory promiscuity | - | 0.8805 | 88.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | + | 0.6004 | 60.04% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6325 | 63.25% |
| skin sensitisation | - | 0.7763 | 77.63% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4507 | 45.07% |
| Acute Oral Toxicity (c) | III | 0.3537 | 35.37% |
| Estrogen receptor binding | + | 0.5380 | 53.80% |
| Androgen receptor binding | - | 0.4890 | 48.90% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | + | 0.6600 | 66.00% |
| Aromatase binding | + | 0.6084 | 60.84% |
| PPAR gamma | + | 0.5461 | 54.61% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.20% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.72% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.90% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.88% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.78% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.09% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.94% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.97% | 96.47% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.93% | 97.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.23% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585316 |
| LOTUS | LTS0014350 |
| wikiData | Q77420096 |