Cadiolide B
| Internal ID | 1e82b83b-0944-44d6-84d7-682e3e74dbab |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (5Z)-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | C1=C(C=C(C(=C1Br)O)Br)C=C2C(=C(C(=O)O2)C(=O)C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br |
| SMILES (Isomeric) | C1=C(C=C(C(=C1Br)O)Br)/C=C\2/C(=C(C(=O)O2)C(=O)C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br |
| InChI | InChI=1S/C24H10Br6O6/c25-11-1-8(2-12(26)21(11)32)3-17-18(9-4-13(27)22(33)14(28)5-9)19(24(35)36-17)20(31)10-6-15(29)23(34)16(30)7-10/h1-7,32-34H/b17-3- |
| InChI Key | CJOZHMMQXWACBU-YPEHOIGNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H10Br6O6 |
| Molecular Weight | 873.80 g/mol |
| Exact Mass | 873.55162 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 8.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (5Z)-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-5-((3,5-dibromo-4-hydroxyphenyl)methylidene)furan-2-one |
| (5Z)-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one |
| RefChem:122555 |
| CHEMBL2204154 |
| SCHEMBL15477956 |
| CHEBI:188604 |
| BDBM50537897 |
| (5Z)-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]uran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.8789 | 87.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7225 | 72.25% |
| OATP2B1 inhibitior | + | 0.5773 | 57.73% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.8978 | 89.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6720 | 67.20% |
| P-glycoprotein inhibitior | - | 0.6296 | 62.96% |
| P-glycoprotein substrate | - | 0.9052 | 90.52% |
| CYP3A4 substrate | - | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.7829 | 78.29% |
| CYP2C9 inhibition | + | 0.8344 | 83.44% |
| CYP2C19 inhibition | + | 0.5272 | 52.72% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.5549 | 55.49% |
| CYP2C8 inhibition | + | 0.5849 | 58.49% |
| CYP inhibitory promiscuity | + | 0.8300 | 83.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8024 | 80.24% |
| Carcinogenicity (trinary) | Danger | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | + | 0.6072 | 60.72% |
| Skin irritation | - | 0.6997 | 69.97% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | + | 0.8574 | 85.74% |
| Hepatotoxicity | + | 0.7336 | 73.36% |
| skin sensitisation | - | 0.7180 | 71.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8596 | 85.96% |
| Acute Oral Toxicity (c) | III | 0.5169 | 51.69% |
| Estrogen receptor binding | + | 0.8943 | 89.43% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.8981 | 89.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 99.04% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.04% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.40% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.39% | 81.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.54% | 89.63% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.52% | 87.67% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.32% | 80.96% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.63% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.85% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.01% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11400288 |
| LOTUS | LTS0046470 |
| wikiData | Q104961487 |