[5-Acetyloxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
| Internal ID | 21b249eb-b9c7-4b9e-81a2-1a23feb394cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-acetyloxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C30H48O5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-30(7)20-18-26-27(35-30)16-17-28(33-24(5)31)29(26)34-25(6)32/h16-17,21-23H,8-15,18-20H2,1-7H3 |
| InChI Key | UMAREZNRIXLEAC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-acetyloxy-2-methyl-2-4812-trimethyltridecyl-34-dihydrochromen-6-yl-acetate.jpg "2D Structure of [5-Acetyloxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.5863 | 58.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | - | 0.6095 | 60.95% |
| CYP3A4 substrate | + | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.7502 | 75.02% |
| CYP3A4 inhibition | - | 0.8111 | 81.11% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | - | 0.6638 | 66.38% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | + | 0.5554 | 55.54% |
| CYP2C8 inhibition | - | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7329 | 73.29% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.7590 | 75.90% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3755 | 37.55% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8869 | 88.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | IV | 0.5539 | 55.39% |
| Estrogen receptor binding | + | 0.7747 | 77.47% |
| Androgen receptor binding | + | 0.7272 | 72.72% |
| Thyroid receptor binding | - | 0.5566 | 55.66% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.5246 | 52.46% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.93% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.73% | 90.71% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.65% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.72% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.53% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10074244 |
| LOTUS | LTS0021241 |
| wikiData | Q105275457 |