Bromophycolide P
| Internal ID | f8d1c606-cdd6-4f7b-8ca5-c578636b93ca |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,10R,14S,15S,18R,19R)-14,18-dibromo-7-hydroxy-15,19,21,21-tetramethyl-11-methylidene-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7-trien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36Br2O4/c1-16-6-9-21(28)26(4)12-10-22(29)27(5)13-11-23(25(2,3)33-27)32-24(31)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,19,21-23,30H,1,6,9-13,15H2,2-5H3/t19-,21+,22-,23+,26+,27-/m1/s1 |
| InChI Key | GBMOKJSIQVZHEU-ZUTMMEPKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H36Br2O4 |
| Molecular Weight | 584.40 g/mol |
| Exact Mass | 584.09599 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,10R,14S,15S,18R,19R)-14,18-dibromo-7-hydroxy-15,19,21,21-tetramethyl-11-methylidene-2,20-dioxatetracyclo(17.2.2.14,8.010,15)tetracosa-4(24),5,7-trien-3-one |
| (1S,10R,14S,15S,18R,19R)-14,18-dibromo-7-hydroxy-15,19,21,21-tetramethyl-11-methylidene-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7-trien-3-one |
| RefChem:121622 |
| SCHEMBL12376406 |
| dibromo-hydroxy-tetramethyl-methylene-[?]one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6270 | 62.70% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8235 | 82.35% |
| P-glycoprotein inhibitior | + | 0.6188 | 61.88% |
| P-glycoprotein substrate | - | 0.7147 | 71.47% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.7602 | 76.02% |
| CYP2C9 inhibition | - | 0.6432 | 64.32% |
| CYP2C19 inhibition | - | 0.7170 | 71.70% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.6915 | 69.15% |
| CYP2C8 inhibition | + | 0.6461 | 64.61% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8548 | 85.48% |
| Carcinogenicity (trinary) | Non-required | 0.5567 | 55.67% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.6796 | 67.96% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4410 | 44.10% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7536 | 75.36% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.5865 | 58.65% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.6017 | 60.17% |
| Glucocorticoid receptor binding | + | 0.8767 | 87.67% |
| Aromatase binding | + | 0.8433 | 84.33% |
| PPAR gamma | + | 0.5408 | 54.08% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5851 | 58.51% |
| 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 | 99.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.81% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.40% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.85% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.42% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.15% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.45% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.33% | 95.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.88% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.68% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.65% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.24% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 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 | 42600257 |
| LOTUS | LTS0254564 |
| wikiData | Q105005954 |