[(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,16-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-18-yl] acetate
| Internal ID | 6dfd6e90-f76d-49b9-ba42-696bcebe1480 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,16-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-18-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39ClO14/c1-11-20(31)24-30(38,12(2)27(37)44-24)26(42-16(6)35)23-28(8,25(41-15(5)34)22-21(11)43-22)18(39-13(3)32)10-19(40-14(4)33)29(23,9)45-17(7)36/h12,18-26,38H,1,10H2,2-9H3/t12-,18-,19+,20-,21+,22+,23+,24-,25-,26-,28-,29+,30-/m0/s1 |
| InChI Key | SDYQCNCTAOUPSK-SIZDLAHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H39ClO14 |
| Molecular Weight | 659.10 g/mol |
| Exact Mass | 658.2028336 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,16-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/briarein-d.jpg "2D Structure of [(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,16-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-18-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.8035 | 80.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5888 | 58.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5849 | 58.49% |
| P-glycoprotein inhibitior | + | 0.7770 | 77.70% |
| P-glycoprotein substrate | - | 0.5685 | 56.85% |
| CYP3A4 substrate | + | 0.7119 | 71.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6555 | 65.55% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8147 | 81.47% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.7896 | 78.96% |
| CYP2C8 inhibition | + | 0.5446 | 54.46% |
| CYP inhibitory promiscuity | - | 0.8774 | 87.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8301 | 83.01% |
| Carcinogenicity (trinary) | Danger | 0.5662 | 56.62% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8739 | 87.39% |
| Skin irritation | - | 0.6249 | 62.49% |
| Skin corrosion | - | 0.8514 | 85.14% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4585 | 45.85% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5107 | 51.07% |
| skin sensitisation | - | 0.6932 | 69.32% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | III | 0.5128 | 51.28% |
| Estrogen receptor binding | + | 0.7702 | 77.02% |
| Androgen receptor binding | + | 0.6761 | 67.61% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.7165 | 71.65% |
| Aromatase binding | + | 0.6680 | 66.80% |
| PPAR gamma | + | 0.7605 | 76.05% |
| Honey bee toxicity | - | 0.6153 | 61.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5853 | 58.53% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 97.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.69% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.70% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21585461 |
| LOTUS | LTS0269213 |
| wikiData | Q105250930 |