Brianthein Z
| Internal ID | fca6fa81-4c21-496f-891b-30ee894bab55 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33ClO10/c1-10-8-9-16(33-13(4)28)25(7)17(11(2)19(34-14(5)29)20-23(25)36-20)21(35-15(6)30)26(32)12(3)24(31)37-22(26)18(10)27/h8-9,11-12,16-23,32H,1H2,2-7H3/b9-8-/t11-,12+,16+,17-,18+,19+,20+,21+,22+,23+,25-,26-/m1/s1 |
| InChI Key | XWPLLYFGJAUELP-MKGGZNOZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H33ClO10 |
| Molecular Weight | 541.00 g/mol |
| Exact Mass | 540.1762249 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL485824 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.7051 | 70.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7641 | 76.41% |
| P-glycoprotein inhibitior | + | 0.7289 | 72.89% |
| P-glycoprotein substrate | - | 0.5632 | 56.32% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.6401 | 64.01% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8530 | 85.30% |
| CYP2C8 inhibition | - | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | - | 0.8251 | 82.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Danger | 0.6392 | 63.92% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | - | 0.8873 | 88.73% |
| Skin irritation | - | 0.6559 | 65.59% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.6897 | 68.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | III | 0.4555 | 45.55% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.6261 | 62.61% |
| Thyroid receptor binding | + | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | + | 0.5935 | 59.35% |
| PPAR gamma | + | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.5407 | 54.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 96.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.33% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.73% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.71% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.50% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.50% | 95.50% |
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 | 21669866 |
| LOTUS | LTS0223193 |
| wikiData | Q104396104 |