Bromoduline;Mushroom extract; Shitake mushroom extract
| Internal ID | 2c247769-fe77-40d7-a2d4-26e2414b91ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[[4-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O36/c43-1-8-15(48)22(55)25(58)37(69-8)66-6-13-20(53)32(28(61)36(65)68-13)75-40-29(62)33(18(51)11(4-46)72-40)77-41-30(63)34(19(52)12(5-47)73-41)78-42-31(64)35(76-39-27(60)24(57)17(50)10(3-45)71-39)21(54)14(74-42)7-67-38-26(59)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2 |
| InChI Key | MAXBMUKIXLNXGX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H72O36 |
| Molecular Weight | 1153.00 g/mol |
| Exact Mass | 1152.3803286 g/mol |
| Topological Polar Surface Area (TPSA) | 585.00 Ų |
| XlogP | -13.30 |
| Atomic LogP (AlogP) | -16.28 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 19 |
| BCP13458 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.8667 | 86.67% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7001 | 70.01% |
| P-glycoprotein inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.5173 | 51.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9645 | 96.45% |
| CYP2C9 inhibition | - | 0.9376 | 93.76% |
| CYP2C19 inhibition | - | 0.9083 | 90.83% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.9610 | 96.10% |
| CYP2C8 inhibition | - | 0.8697 | 86.97% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8554 | 85.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8350 | 83.50% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4687 | 46.87% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | - | 0.5633 | 56.33% |
| Aromatase binding | + | 0.6055 | 60.55% |
| PPAR gamma | + | 0.6783 | 67.83% |
| Honey bee toxicity | - | 0.7027 | 70.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8800 | 88.00% |
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 | 94.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.11% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.24% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.76% | 86.92% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.68% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21868678 |
| LOTUS | LTS0000564 |
| wikiData | Q104251591 |