15-Bromo-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
| Internal ID | e5f7750a-d361-45df-a115-91c6c69497e5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 15-bromo-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23BrO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,12-13,18,21-24H,5,8H2,1-2H3 |
| InChI Key | CXOUKSOPSSXCMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23BrO7 |
| Molecular Weight | 443.30 g/mol |
| Exact Mass | 442.06272 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15-Bromo-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e3e32d90-8074-11ee-9b1e-41d626314e37.jpg "2D Structure of 15-Bromo-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9160 | 91.60% |
| Caco-2 | - | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3946 | 39.46% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7553 | 75.53% |
| P-glycoprotein inhibitior | - | 0.6947 | 69.47% |
| P-glycoprotein substrate | - | 0.7839 | 78.39% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | + | 0.5405 | 54.05% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.8876 | 88.76% |
| CYP2D6 inhibition | - | 0.8193 | 81.93% |
| CYP1A2 inhibition | - | 0.7815 | 78.15% |
| CYP2C8 inhibition | - | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.8318 | 83.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8504 | 85.04% |
| Carcinogenicity (trinary) | Danger | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.6969 | 69.69% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4709 | 47.09% |
| Micronuclear | + | 0.6307 | 63.07% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7543 | 75.43% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6105 | 61.05% |
| Acute Oral Toxicity (c) | III | 0.3983 | 39.83% |
| Estrogen receptor binding | + | 0.7613 | 76.13% |
| Androgen receptor binding | + | 0.5673 | 56.73% |
| Thyroid receptor binding | - | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.7407 | 74.07% |
| Aromatase binding | + | 0.5881 | 58.81% |
| PPAR gamma | + | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 99.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.21% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.77% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.92% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.57% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.84% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.19% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.24% | 92.94% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.31% | 82.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.75% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.33% | 82.38% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.82% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.12% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.04% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.03% | 97.09% |
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 | 139583174 |
| LOTUS | LTS0137565 |
| wikiData | Q75055275 |