Brasilamide B
| Internal ID | 3ac88552-5ca8-45d6-8b74-38cfaaca5f23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (E)-5-[(6S)-5-hydroxy-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methylpent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO3/c1-9(13(16)17)4-3-5-14-8-19-15(18)7-11(14)6-12(14)10(15)2/h4,10-12,18H,3,5-8H2,1-2H3,(H2,16,17)/b9-4+/t10-,11?,12?,14?,15?/m0/s1 |
| InChI Key | DTUUPLDKCMKMKW-AHCOCMFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H23NO3 |
| Molecular Weight | 265.35 g/mol |
| Exact Mass | 265.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:210227 |
| (E)-5-[(6S)-5-hydroxy-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methylpent-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7112 | 71.12% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6349 | 63.49% |
| BSEP inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.6555 | 65.55% |
| CYP2C9 inhibition | - | 0.8499 | 84.99% |
| CYP2C19 inhibition | - | 0.7454 | 74.54% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | - | 0.7905 | 79.05% |
| CYP inhibitory promiscuity | - | 0.8308 | 83.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5379 | 53.79% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5847 | 58.47% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5059 | 50.59% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.5931 | 59.31% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | + | 0.5344 | 53.44% |
| PPAR gamma | + | 0.6395 | 63.95% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8210 | 82.10% |
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 | 96.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.38% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.11% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.75% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.64% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.09% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.17% | 95.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.22% | 97.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.17% | 94.33% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.91% | 94.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.49% | 99.35% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.46% | 89.50% |
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 | 46898054 |
| LOTUS | LTS0193269 |
| wikiData | Q104989040 |