Methyl applaniate A
| Internal ID | 81888e91-e5ad-4351-a486-67730bb39e60 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,8S,10S,13R,14S,15R)-3,8,15-trihydroxy-4,4,10,13,14-pentamethyl-7,12-dioxo-1,2,3,5,6,15-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O9/c1-16(25(37)40-8)11-17(32)15-28(5,38)20-14-23(35)30(7)29(20,6)22(34)13-19-27(4)10-9-21(33)26(2,3)18(27)12-24(36)31(19,30)39/h13-14,16,18,21,23,33,35,38-39H,9-12,15H2,1-8H3/t16-,18-,21-,23+,27-,28-,29-,30+,31+/m0/s1 |
| InChI Key | BFDKCDVOVGIDSB-CLNHIPMDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44O9 |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.7337 | 73.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8178 | 81.78% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | - | 0.3537 | 35.37% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein substrate | + | 0.5890 | 58.90% |
| CYP3A4 substrate | + | 0.7190 | 71.90% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.7904 | 79.04% |
| CYP2C9 inhibition | - | 0.6979 | 69.79% |
| CYP2C19 inhibition | - | 0.7746 | 77.46% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.5316 | 53.16% |
| CYP inhibitory promiscuity | - | 0.8850 | 88.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7024 | 70.24% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | + | 0.5903 | 59.03% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4160 | 41.60% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6861 | 68.61% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | I | 0.5070 | 50.70% |
| Estrogen receptor binding | + | 0.6702 | 67.02% |
| Androgen receptor binding | + | 0.7552 | 75.52% |
| Thyroid receptor binding | + | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | + | 0.7212 | 72.12% |
| Aromatase binding | + | 0.7484 | 74.84% |
| PPAR gamma | + | 0.5937 | 59.37% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 98.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.78% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.62% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.50% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.38% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.19% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.08% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.47% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.11% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.08% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.92% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
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 | 146682357 |
| LOTUS | LTS0225172 |
| wikiData | Q104934002 |