(E,2R,4R)-2-[(2S,3S,4S,5R)-2,4-dihydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]-4,6-dimethylnon-6-en-3-one
| Internal ID | f90adac1-a0a5-4294-918a-ad4587fdbb94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (E,2R,4R)-2-[(2S,3S,4S,5R)-2,4-dihydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]-4,6-dimethylnon-6-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3/b13-11+/t14-,15?,16-,17-,18+,21+,22?,23-/m1/s1 |
| InChI Key | BFQWBQIYMSVPOL-AUAWNXGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H40O5 |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (E,2R,4R)-2-[(2S,3S,4S,5R)-2,4-dihydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]-4,6-dimethylnon-6-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8340e8c0-8568-11ee-b749-a17542e19952.jpg "2D Structure of (E,2R,4R)-2-[(2S,3S,4S,5R)-2,4-dihydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]-4,6-dimethylnon-6-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8565 | 85.65% |
| Caco-2 | - | 0.5177 | 51.77% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6938 | 69.38% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5750 | 57.50% |
| P-glycoprotein substrate | - | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | + | 0.5459 | 54.59% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.7245 | 72.45% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8867 | 88.67% |
| CYP2C8 inhibition | - | 0.7696 | 76.96% |
| CYP inhibitory promiscuity | - | 0.8907 | 89.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.5413 | 54.13% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7161 | 71.61% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6885 | 68.85% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6999 | 69.99% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.7333 | 73.33% |
| Androgen receptor binding | + | 0.5894 | 58.94% |
| Thyroid receptor binding | + | 0.6191 | 61.91% |
| Glucocorticoid receptor binding | + | 0.6855 | 68.55% |
| Aromatase binding | + | 0.5898 | 58.98% |
| PPAR gamma | + | 0.6330 | 63.30% |
| Honey bee toxicity | - | 0.7262 | 72.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9678 | 96.78% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.28% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.60% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.61% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.37% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.92% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.76% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.35% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.21% | 94.80% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.95% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.40% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.72% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.09% | 83.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.30% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.24% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.15% | 94.00% |
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 | 102268056 |
| LOTUS | LTS0140458 |
| wikiData | Q104934743 |