[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
| Internal ID | dc631fcc-f3dc-44a3-91bb-44028e0fefce |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3/t37-/m0/s1 |
| InChI Key | GGXBOOLRGQUWIV-QNGWXLTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O6 |
| Molecular Weight | 598.90 g/mol |
| Exact Mass | 598.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 9.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/df0aa9d0-8591-11ee-b2ef-7fc5ba39b506.jpg "2D Structure of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.7188 | 71.88% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8546 | 85.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9743 | 97.43% |
| P-glycoprotein inhibitior | + | 0.7237 | 72.37% |
| P-glycoprotein substrate | + | 0.5374 | 53.74% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.5268 | 52.68% |
| CYP2C9 inhibition | - | 0.6912 | 69.12% |
| CYP2C19 inhibition | + | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | + | 0.6997 | 69.97% |
| CYP2C8 inhibition | + | 0.7677 | 76.77% |
| CYP inhibitory promiscuity | + | 0.5711 | 57.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7020 | 70.20% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8671 | 86.71% |
| Skin irritation | - | 0.8141 | 81.41% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6277 | 62.77% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5177 | 51.77% |
| Acute Oral Toxicity (c) | III | 0.4828 | 48.28% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.7301 | 73.01% |
| Thyroid receptor binding | - | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.6620 | 66.20% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.8300 | 83.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7178 | 71.78% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.62% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.49% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.69% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.60% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.26% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.54% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.08% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.41% | 89.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.66% | 82.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.85% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.44% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
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 | 163047083 |
| LOTUS | LTS0149289 |
| wikiData | Q105106859 |