7,11-Dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-one
| Internal ID | c13d453e-73d3-4f09-afd4-68e9010f252f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7,11-dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36Br2O4/c1-16(2)22-10-13-27(5,32)24(29)11-12-26(4)20(17(3)6-9-23(26)28)15-19-14-18(25(31)33-22)7-8-21(19)30/h7-8,14,22-24,30,32H,1,6,9-13,15H2,2-5H3 |
| InChI Key | ZDRFGYGMJGENEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36Br2O4 |
| Molecular Weight | 584.40 g/mol |
| Exact Mass | 584.09599 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,11-Dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/51aff2a0-881e-11ee-b6b6-e5dbbba33da0.jpg "2D Structure of 7,11-Dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6543 | 65.43% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7631 | 76.31% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8751 | 87.51% |
| P-glycoprotein inhibitior | + | 0.5992 | 59.92% |
| P-glycoprotein substrate | - | 0.7281 | 72.81% |
| CYP3A4 substrate | + | 0.6811 | 68.11% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.6135 | 61.35% |
| CYP2C9 inhibition | - | 0.5997 | 59.97% |
| CYP2C19 inhibition | - | 0.7338 | 73.38% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | - | 0.5965 | 59.65% |
| CYP2C8 inhibition | + | 0.6226 | 62.26% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7655 | 76.55% |
| Carcinogenicity (trinary) | Non-required | 0.5031 | 50.31% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.6164 | 61.64% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | - | 0.7668 | 76.68% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5666 | 56.66% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.7083 | 70.83% |
| Thyroid receptor binding | + | 0.6406 | 64.06% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.7872 | 78.72% |
| PPAR gamma | + | 0.6213 | 62.13% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.96% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.45% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.05% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.23% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.12% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.66% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.31% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.87% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.35% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.35% | 97.14% |
| CHEMBL240 | Q12809 | HERG | 84.81% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.09% | 93.99% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.21% | 97.33% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.07% | 95.53% |
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 | 74827226 |
| LOTUS | LTS0252822 |
| wikiData | Q105372634 |