Brianthein X
| Internal ID | 6f07a0c7-1bac-4fb1-a5a4-ddd66818d9b0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate |
| SMILES (Canonical) | CC1C2C(C3(C(C(=O)OC3C(C(=C)C=CC(C2(C4C(C1OC(=O)C)O4)C)O)Cl)C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]([C@]2([C@@H]4[C@H]([C@H]1OC(=O)C)O4)C)O)Cl)C)O)OC(=O)C |
| InChI | InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-21,28,30H,1H2,2-6H3/b8-7-/t10-,11+,14+,15-,16+,17+,18+,19+,20+,21+,23-,24-/m1/s1 |
| InChI Key | SQFDHRRACIGPRZ-FQVMMOEUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H31ClO9 |
| Molecular Weight | 498.90 g/mol |
| Exact Mass | 498.1656603 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate |
| 9beta,12alpha-diacetoxy-6alpha-chloro-13alpha,14alpha-epoxy-2-hydroxy-3,5(16)-briaradiene-18,7-olide |
| CHEBI:185189 |
| LMPR0104230002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | - | 0.7062 | 70.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.8848 | 88.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6884 | 68.84% |
| P-glycoprotein inhibitior | + | 0.6053 | 60.53% |
| P-glycoprotein substrate | - | 0.5522 | 55.22% |
| CYP3A4 substrate | + | 0.7010 | 70.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.8378 | 83.78% |
| CYP2C19 inhibition | - | 0.7282 | 72.82% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8557 | 85.57% |
| CYP2C8 inhibition | - | 0.6167 | 61.67% |
| CYP inhibitory promiscuity | - | 0.7740 | 77.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8344 | 83.44% |
| Carcinogenicity (trinary) | Danger | 0.6291 | 62.91% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.9158 | 91.58% |
| Skin irritation | - | 0.6533 | 65.33% |
| Skin corrosion | - | 0.9029 | 90.29% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5429 | 54.29% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.7120 | 71.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8409 | 84.09% |
| Acute Oral Toxicity (c) | III | 0.4591 | 45.91% |
| Estrogen receptor binding | + | 0.7461 | 74.61% |
| Androgen receptor binding | + | 0.6008 | 60.08% |
| Thyroid receptor binding | + | 0.5617 | 56.17% |
| Glucocorticoid receptor binding | + | 0.6274 | 62.74% |
| Aromatase binding | + | 0.5718 | 57.18% |
| PPAR gamma | + | 0.6582 | 65.82% |
| Honey bee toxicity | - | 0.5383 | 53.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 95.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.44% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.89% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.43% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.57% | 94.80% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.32% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.71% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21669868 |
| LOTUS | LTS0029086 |
| wikiData | Q76512058 |