Bruceine G
| Internal ID | 8ce4504e-cd79-458f-8c9f-86dc98f9595b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1R,2S,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| SMILES (Canonical) | CC1=CC(=O)CC2(C1C(C3C45C2C(C(C(C4C(C(=O)O3)O)(OC5)C)O)O)O)C |
| SMILES (Isomeric) | CC1=CC(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)O)C |
| InChI | InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14+,15+,16-,18+,19+,20-/m1/s1 |
| InChI Key | BTMQZYLHKCMAJQ-FMSQRDJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 20797-65-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9299 | 92.99% |
| Caco-2 | - | 0.7690 | 76.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6102 | 61.02% |
| P-glycoprotein inhibitior | - | 0.7135 | 71.35% |
| P-glycoprotein substrate | + | 0.5373 | 53.73% |
| CYP3A4 substrate | + | 0.6179 | 61.79% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.9121 | 91.21% |
| CYP2C9 inhibition | - | 0.8909 | 89.09% |
| CYP2C19 inhibition | - | 0.8955 | 89.55% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.8052 | 80.52% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4904 | 49.04% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.5172 | 51.72% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7163 | 71.63% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6657 | 66.57% |
| Acute Oral Toxicity (c) | I | 0.4569 | 45.69% |
| Estrogen receptor binding | + | 0.8287 | 82.87% |
| Androgen receptor binding | + | 0.6022 | 60.22% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.7892 | 78.92% |
| Aromatase binding | + | 0.5322 | 53.22% |
| PPAR gamma | - | 0.4903 | 49.03% |
| Honey bee toxicity | - | 0.7872 | 78.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 | 94.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.85% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.84% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.67% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.41% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.28% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
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compound!
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