Bicycloalternarene A
| Internal ID | bf2b3a6b-7e7c-473f-a250-2c2ab63827fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-13(2)6-5-10-20(3,25)17(23)9-11-21(4,26)18-12-14-16(27-18)8-7-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/t15-,17-,18+,20?,21?/m1/s1 |
| InChI Key | AVLXNKGSFZAMJF-ARWDWGKKSA-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 | 1.70 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5440 | 54.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7530 | 75.30% |
| P-glycoprotein inhibitior | - | 0.6562 | 65.62% |
| P-glycoprotein substrate | - | 0.6523 | 65.23% |
| CYP3A4 substrate | + | 0.5861 | 58.61% |
| 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 | - | 0.8423 | 84.23% |
| 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 | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.6004 | 60.04% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4272 | 42.72% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6200 | 62.00% |
| skin sensitisation | - | 0.7763 | 77.63% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5216 | 52.16% |
| Acute Oral Toxicity (c) | III | 0.3537 | 35.37% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | - | 0.4831 | 48.31% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | + | 0.7651 | 76.51% |
| Aromatase binding | + | 0.7460 | 74.60% |
| PPAR gamma | + | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.12% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.11% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.61% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.38% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.55% | 92.78% |
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 | 139584290 |
| LOTUS | LTS0173135 |
| wikiData | Q77310120 |