Methyl 3,5-dihydroxy-7-[5-hydroxy-3-methoxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoate
| Internal ID | 620ff738-55c0-445c-8439-ed718d050f01 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl 3,5-dihydroxy-7-[5-hydroxy-3-methoxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C(C2=CC(C(C(C12)CCC(CC(CC(=O)OC)O)O)C)OC)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(C(C2=CC(C(C(C12)CCC(CC(CC(=O)OC)O)O)C)OC)O)C |
| InChI | InChI=1S/C26H44O8/c1-7-14(2)26(31)34-22-10-15(3)25(30)20-13-21(32-5)16(4)19(24(20)22)9-8-17(27)11-18(28)12-23(29)33-6/h13-19,21-22,24-25,27-28,30H,7-12H2,1-6H3 |
| InChI Key | HEXISAIDDNYBOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O8 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Methyl 3,5-dihydroxy-7-[5-hydroxy-3-methoxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/98829130-86e2-11ee-b4c0-b39450167c10.jpg "2D Structure of Methyl 3,5-dihydroxy-7-[5-hydroxy-3-methoxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6166 | 61.66% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 0.8735 | 87.35% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6704 | 67.04% |
| P-glycoprotein inhibitior | - | 0.5851 | 58.51% |
| P-glycoprotein substrate | + | 0.8149 | 81.49% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | + | 0.5682 | 56.82% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.8332 | 83.32% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8675 | 86.75% |
| CYP2C8 inhibition | - | 0.7993 | 79.93% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | - | 0.5959 | 59.59% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7993 | 79.93% |
| Acute Oral Toxicity (c) | II | 0.3564 | 35.64% |
| Estrogen receptor binding | + | 0.6141 | 61.41% |
| Androgen receptor binding | + | 0.7272 | 72.72% |
| Thyroid receptor binding | - | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.6468 | 64.68% |
| Aromatase binding | - | 0.5312 | 53.12% |
| PPAR gamma | - | 0.6237 | 62.37% |
| Honey bee toxicity | - | 0.7692 | 76.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.37% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.57% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.85% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.72% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.41% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.22% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.64% | 97.79% |
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 | 163065341 |
| LOTUS | LTS0218239 |
| wikiData | Q104167780 |