(1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
| Internal ID | 7aad58d5-b086-4fb6-a027-75a08384860e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-10,12-18,22,24-28H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,15-,16+,17+,18-,20+,21-/m1/s1 |
| InChI Key | VQBKHMVEHKJJPP-CZRMCGNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O11 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.34 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/7e571300-25c4-11ee-bc33-077a1009041b.jpg "2D Structure of (1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6205 | 62.05% |
| Caco-2 | - | 0.8219 | 82.19% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6738 | 67.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | - | 0.6873 | 68.73% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.6613 | 66.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.9266 | 92.66% |
| CYP2C19 inhibition | - | 0.9288 | 92.88% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.9244 | 92.44% |
| CYP2C8 inhibition | - | 0.6820 | 68.20% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6699 | 66.99% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3754 | 37.54% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5723 | 57.23% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7036 | 70.36% |
| Acute Oral Toxicity (c) | I | 0.4220 | 42.20% |
| Estrogen receptor binding | + | 0.6554 | 65.54% |
| Androgen receptor binding | + | 0.5552 | 55.52% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.6246 | 62.46% |
| Aromatase binding | + | 0.7519 | 75.19% |
| PPAR gamma | + | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.7931 | 79.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.3813 | 38.13% |
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 | 96.91% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.13% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.62% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.95% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.75% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.33% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.67% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.37% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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