Myrotheol B
| Internal ID | 1c33178c-6ada-4cde-a7e2-7c54b417351b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aR,13aR,13bS)-11a-(hydroxymethyl)-3a,5a,8,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-27(19,5)12-13-28(6)24-18(8-10-29(25,28)7)30(16-31)11-9-23(34)26(3,4)22(30)15-20(24)32/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30-/m0/s1 |
| InChI Key | DSIFCBFKFVCNNU-CEQGPVIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6235 | 62.35% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 0.7206 | 72.06% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5263 | 52.63% |
| BSEP inhibitior | - | 0.7000 | 70.00% |
| P-glycoprotein inhibitior | - | 0.7294 | 72.94% |
| P-glycoprotein substrate | - | 0.6302 | 63.02% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.9156 | 91.56% |
| CYP2C19 inhibition | - | 0.9505 | 95.05% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | + | 0.4543 | 45.43% |
| CYP inhibitory promiscuity | - | 0.7342 | 73.42% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7040 | 70.40% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | - | 0.5167 | 51.67% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7523 | 75.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4556 | 45.56% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | - | 0.7893 | 78.93% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9087 | 90.87% |
| Acute Oral Toxicity (c) | III | 0.7617 | 76.17% |
| Estrogen receptor binding | + | 0.7151 | 71.51% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.7388 | 73.88% |
| Aromatase binding | + | 0.6795 | 67.95% |
| PPAR gamma | + | 0.5223 | 52.23% |
| Honey bee toxicity | - | 0.8049 | 80.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.63% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.60% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.97% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.89% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.73% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.56% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.69% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682871 |
| LOTUS | LTS0012823 |
| wikiData | Q104987844 |