Brocaenol B
| Internal ID | 40604b34-98ba-40e5-a7b6-72bcfe619baf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (5aS)-10-hydroxy-1-methoxy-4-methyl-5,11-dioxooxepino[4,3-b]chromene-5a-carboxylate |
| SMILES (Canonical) | CC1=COC(=C2C(=O)C3=C(C=CC=C3OC2(C1=O)C(=O)OC)O)OC |
| SMILES (Isomeric) | CC1=COC(=C2C(=O)C3=C(C=CC=C3O[C@@]2(C1=O)C(=O)OC)O)OC |
| InChI | InChI=1S/C17H14O8/c1-8-7-24-15(22-2)12-13(19)11-9(18)5-4-6-10(11)25-17(12,14(8)20)16(21)23-3/h4-7,18H,1-3H3/t17-/m0/s1 |
| InChI Key | OXAJFKDURZRJOW-KRWDZBQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O8 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| RefChem:917584 |
| CHEBI:216242 |
| methyl (5aS)-10-hydroxy-1-methoxy-4-methyl-5,11-dioxooxepino[4,3-b]chromene-5a-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.7504 | 75.04% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7009 | 70.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4532 | 45.32% |
| P-glycoprotein inhibitior | - | 0.6475 | 64.75% |
| P-glycoprotein substrate | - | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | + | 0.5793 | 57.93% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.6542 | 65.42% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.8523 | 85.23% |
| CYP2C8 inhibition | + | 0.4879 | 48.79% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Danger | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.5692 | 56.92% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7789 | 77.89% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5958 | 59.58% |
| Acute Oral Toxicity (c) | III | 0.4348 | 43.48% |
| Estrogen receptor binding | + | 0.7569 | 75.69% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | - | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.6316 | 63.16% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6422 | 64.22% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.29% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.97% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.04% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.58% | 98.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.19% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.15% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.11% | 95.50% |
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 | 9974881 |
| LOTUS | LTS0228734 |
| wikiData | Q77499165 |