7,11-Dibromo-12,15,22-trihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one
| Internal ID | 87867fc3-5106-4b84-bc37-408e5481839b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7,11-dibromo-12,15,22-trihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38Br2O5/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(31)25(2,3)34-24(32)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,21-23,30-31,33H,6,9-13,15H2,1-5H3 |
| InChI Key | XOKHBXFRCKLTFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38Br2O5 |
| Molecular Weight | 602.40 g/mol |
| Exact Mass | 602.10655 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,11-Dibromo-12,15,22-trihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/656f89a0-8592-11ee-8f56-2b01012a43e0.jpg "2D Structure of 7,11-Dibromo-12,15,22-trihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6604 | 66.04% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8127 | 81.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.8729 | 87.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.5423 | 54.23% |
| P-glycoprotein substrate | - | 0.8064 | 80.64% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8183 | 81.83% |
| CYP3A4 inhibition | - | 0.7640 | 76.40% |
| CYP2C9 inhibition | - | 0.6164 | 61.64% |
| CYP2C19 inhibition | - | 0.6880 | 68.80% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.6066 | 60.66% |
| CYP2C8 inhibition | + | 0.6284 | 62.84% |
| CYP inhibitory promiscuity | - | 0.8241 | 82.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8031 | 80.31% |
| Carcinogenicity (trinary) | Non-required | 0.4762 | 47.62% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.6206 | 62.06% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6291 | 62.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4947 | 49.47% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7595 | 75.95% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5620 | 56.20% |
| Acute Oral Toxicity (c) | III | 0.5595 | 55.95% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | + | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.7476 | 74.76% |
| Aromatase binding | + | 0.7956 | 79.56% |
| PPAR gamma | + | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.8923 | 89.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.44% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.38% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.81% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.95% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.28% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.85% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.85% | 92.94% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.07% | 95.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
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 | 73017470 |
| LOTUS | LTS0237878 |
| wikiData | Q105337789 |