14',15'-dihydroasiaticusin A methyl ester
| Internal ID | 45684e17-30da-4bbe-9b4e-82021d8d9088 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-hydroxy-3-[(2E,6E,10E)-16-methoxy-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10-trienyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/c1-20(9-6-10-21(2)13-8-14-23(4)28(32)33-5)11-7-12-22(3)15-16-24-19-25(27(30)31)17-18-26(24)29/h10-11,15,17-19,23,29H,6-9,12-14,16H2,1-5H3,(H,30,31)/b20-11+,21-10+,22-15+ |
| InChI Key | ZDBNOSFPKVMRDB-PAYCUOGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.7046 | 70.46% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.8589 | 85.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | + | 0.8654 | 86.54% |
| P-glycoprotein substrate | - | 0.6452 | 64.52% |
| CYP3A4 substrate | + | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.6638 | 66.38% |
| CYP2C9 inhibition | - | 0.6770 | 67.70% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8322 | 83.22% |
| CYP1A2 inhibition | + | 0.5848 | 58.48% |
| CYP2C8 inhibition | + | 0.5093 | 50.93% |
| CYP inhibitory promiscuity | - | 0.8003 | 80.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7341 | 73.41% |
| Carcinogenicity (trinary) | Non-required | 0.7248 | 72.48% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | - | 0.8094 | 80.94% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6197 | 61.97% |
| skin sensitisation | - | 0.7211 | 72.11% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5884 | 58.84% |
| Acute Oral Toxicity (c) | III | 0.5230 | 52.30% |
| Estrogen receptor binding | + | 0.6669 | 66.69% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.6102 | 61.02% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.89% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.39% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.83% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.54% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.70% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.68% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.48% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.86% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.35% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 85.93% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.84% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721028 |
| LOTUS | LTS0111732 |
| wikiData | Q105372044 |