Brianthein V
| Internal ID | 87e1e81d-bd04-4e2e-8b42-23ded313c2bb |
| 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-acetyloxy-17-butanoyloxy-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] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H41ClO10/c1-8-10-19(33)38-18-13-12-14(3)22(31)26-30(36,16(5)28(35)41-26)25(37-17(6)32)21-15(4)23(39-20(34)11-9-2)24-27(40-24)29(18,21)7/h12-13,15-16,18,21-27,36H,3,8-11H2,1-2,4-7H3/b13-12-/t15-,16+,18+,21-,22+,23+,24+,25+,26+,27+,29-,30-/m1/s1 |
| InChI Key | YDQGBUDQJYILEZ-YVAFLJBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H41ClO10 |
| Molecular Weight | 597.10 g/mol |
| Exact Mass | 596.2388252 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL488118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.7739 | 77.39% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.7558 | 75.58% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.7815 | 78.15% |
| P-glycoprotein substrate | + | 0.6169 | 61.69% |
| CYP3A4 substrate | + | 0.7011 | 70.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.5596 | 55.96% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | - | 0.7797 | 77.97% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.8003 | 80.03% |
| CYP2C8 inhibition | + | 0.5598 | 55.98% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Danger | 0.5060 | 50.60% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.6683 | 66.83% |
| Skin corrosion | - | 0.8790 | 87.90% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4123 | 41.23% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | III | 0.5024 | 50.24% |
| Estrogen receptor binding | + | 0.6911 | 69.11% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | - | 0.4948 | 49.48% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.5791 | 57.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.38% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.73% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.28% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.15% | 96.90% |
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 | 23426028 |
| LOTUS | LTS0227565 |
| wikiData | Q105346889 |