Myrotheside C
| Internal ID | 277b49bd-9bb4-454d-939b-95d0fde5279e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3S,4R,5S,6R)-2-[[(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S,22R)-19-hydroxy-22-methoxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O9/c1-19(2)21-16-23(45-32-29(42)28(41)30(43-8)24(18-39)46-32)31-35(21,5)14-15-36(6)27-20(10-12-37(31,36)7)38-13-11-26(40)34(3,4)25(38)17-22(27)47-33(38)44-9/h10,19,21-33,39-42H,11-18H2,1-9H3/t21-,22-,23+,24+,25-,26-,27-,28+,29-,30+,31-,32-,33+,35-,36-,37+,38-/m0/s1 |
| InChI Key | LGQJBCCTOFCNJY-KELRKIPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62O9 |
| Molecular Weight | 662.90 g/mol |
| Exact Mass | 662.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.8288 | 82.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.8672 | 86.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6372 | 63.72% |
| P-glycoprotein inhibitior | + | 0.6980 | 69.80% |
| P-glycoprotein substrate | + | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | - | 0.9299 | 92.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.5508 | 55.08% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.6923 | 69.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7570 | 75.70% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9324 | 93.24% |
| Acute Oral Toxicity (c) | III | 0.3911 | 39.11% |
| Estrogen receptor binding | + | 0.5388 | 53.88% |
| Androgen receptor binding | + | 0.7480 | 74.80% |
| Thyroid receptor binding | - | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.6591 | 65.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9089 | 90.89% |
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 | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.96% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.08% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.02% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.93% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.04% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.83% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.54% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.02% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.78% | 97.28% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.72% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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 | 146682872 |
| LOTUS | LTS0185521 |
| wikiData | Q105151524 |