Berkchaetorubramine
| Internal ID | 2deb89c2-40e6-4b22-a670-244cc7368855 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (9aR)-3-decanoyl-7-(2-hydroxyethyl)-6-[(2S)-2-hydroxypropyl]-9a-methylfuro[3,2-g]isoquinoline-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37NO6/c1-4-5-6-7-8-9-10-11-23(31)24-22-16-19-15-20(14-18(2)30)28(12-13-29)17-21(19)25(32)27(22,3)34-26(24)33/h15-18,29-30H,4-14H2,1-3H3/t18-,27+/m0/s1 |
| InChI Key | LCKNTKXGESXWHN-XRHLQHRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H37NO6 |
| Molecular Weight | 471.60 g/mol |
| Exact Mass | 471.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| Berkchaetorubramine |
| BDBM50142071 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8874 | 88.74% |
| Caco-2 | - | 0.5551 | 55.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5546 | 55.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7800 | 78.00% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8854 | 88.54% |
| P-glycoprotein inhibitior | + | 0.7006 | 70.06% |
| P-glycoprotein substrate | + | 0.5812 | 58.12% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.5896 | 58.96% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | + | 0.5186 | 51.86% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.8733 | 87.33% |
| CYP2D6 inhibition | - | 0.8563 | 85.63% |
| CYP1A2 inhibition | - | 0.7990 | 79.90% |
| CYP2C8 inhibition | - | 0.6021 | 60.21% |
| CYP inhibitory promiscuity | - | 0.8458 | 84.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.5305 | 53.05% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.6913 | 69.13% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5921 | 59.21% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5352 | 53.52% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.6043 | 60.43% |
| Estrogen receptor binding | + | 0.6605 | 66.05% |
| Androgen receptor binding | + | 0.7761 | 77.61% |
| Thyroid receptor binding | - | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.6095 | 60.95% |
| Aromatase binding | + | 0.7121 | 71.21% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5208 | 52.08% |
| Fish aquatic toxicity | + | 0.8462 | 84.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.41% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.84% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.08% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.32% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.26% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.12% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.06% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.30% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.02% | 80.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.90% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127028996 |
| LOTUS | LTS0218759 |
| wikiData | Q77280901 |