Mohangic acid B
| Internal ID | 9f835bab-8e29-4547-8034-667fa382ae6c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO6/c1-18(9-7-5-6-8-10-23(29)16-26(32)33)27(34)20(3)15-19(2)24(30)17-25(31)21-11-13-22(28-4)14-12-21/h5-14,18-20,23-24,27-30,34H,15-17H2,1-4H3,(H,32,33)/b6-5+,9-7+,10-8+/t18-,19-,20-,23+,24-,27-/m1/s1 |
| InChI Key | WUYVILXSKDFPJZ-VZFGNGLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39NO6 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid |
| Mohangate b |
| (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-(4-(methylamino)phenyl)-17-oxoheptadeca-4,6,8-trienoic acid |
| RefChem:159324 |
| CHEMBL3799779 |
| CHEBI:227235 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8880 | 88.80% |
| Caco-2 | - | 0.7005 | 70.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4225 | 42.25% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5893 | 58.93% |
| P-glycoprotein inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein substrate | - | 0.5834 | 58.34% |
| CYP3A4 substrate | + | 0.5191 | 51.91% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8154 | 81.54% |
| CYP3A4 inhibition | - | 0.5285 | 52.85% |
| CYP2C9 inhibition | - | 0.8131 | 81.31% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.8204 | 82.04% |
| CYP2C8 inhibition | - | 0.6065 | 60.65% |
| CYP inhibitory promiscuity | - | 0.9474 | 94.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7839 | 78.39% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7216 | 72.16% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7563 | 75.63% |
| Acute Oral Toxicity (c) | III | 0.6936 | 69.36% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.6487 | 64.87% |
| Glucocorticoid receptor binding | + | 0.7531 | 75.31% |
| Aromatase binding | - | 0.4832 | 48.32% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.8924 | 89.24% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.03% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.23% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.64% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.02% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.73% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.41% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.26% | 96.09% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 82.17% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.78% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127047841 |
| LOTUS | LTS0056198 |
| wikiData | Q105313395 |