Bromophycolide E
| Internal ID | c04d0699-3fc7-4cfc-ad18-592622b17429 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-8,12-dimethyl-4-methylidene-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),18(22),19-trien-17-one |
| SMILES (Canonical) | CC(=C)C1CCC(C(CCC2(C(CCC(=C)C2CC3=C(C=CC(=C3)C(=O)O1)O)Br)C)Br)(C)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]([C@@H](CC[C@@]2([C@H](CCC(=C)[C@H]2CC3=C(C=CC(=C3)C(=O)O1)O)Br)C)Br)(C)O |
| 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/h7-8,14,20,22-24,30,32H,1,3,6,9-13,15H2,2,4-5H3/t20-,22+,23+,24-,26+,27+/m1/s1 |
| InChI Key | IPAZKUSUTMJKCC-LXZFFOPQSA-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) | 66.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-8,12-dimethyl-4-methylidene-15-prop-1-en-2-yl-16-oxatricyclo(16.3.1.03,8)docosa-1(21),18(22),19-trien-17-one |
| (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-8,12-dimethyl-4-methylidene-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),18(22),19-trien-17-one |
| RefChem:121620 |
| 889453-96-7 |
| SCHEMBL12376401 |
| dibromo-dihydroxy-isopropenyl-dimethyl-methylene-[?]one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.7387 | 73.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7262 | 72.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.8507 | 85.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8165 | 81.65% |
| P-glycoprotein inhibitior | - | 0.4926 | 49.26% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6973 | 69.73% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.5801 | 58.01% |
| CYP2C9 inhibition | - | 0.6102 | 61.02% |
| CYP2C19 inhibition | - | 0.7338 | 73.38% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.6211 | 62.11% |
| CYP2C8 inhibition | + | 0.5550 | 55.50% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7594 | 75.94% |
| Carcinogenicity (trinary) | Non-required | 0.5149 | 51.49% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6642 | 66.42% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7508 | 75.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7706 | 77.06% |
| Acute Oral Toxicity (c) | III | 0.5671 | 56.71% |
| Estrogen receptor binding | + | 0.7335 | 73.35% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.7808 | 78.08% |
| Aromatase binding | + | 0.7607 | 76.07% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| 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 | 99.39% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.18% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.55% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.65% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.03% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.33% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.60% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.88% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.82% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.68% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11664284 |
| LOTUS | LTS0173683 |
| wikiData | Q105117028 |