4-Hydroxy-3,5,5-trimethyl-4-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]cyclohex-2-en-1-one
| Internal ID | 22f6dba9-c695-4475-942f-0e879941050e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-hydroxy-3,5,5-trimethyl-4-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(C)CC2C(C(C(C(O2)CO)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1(C=CC(C)CC2C(C(C(C(O2)CO)O)O)O)O)(C)C |
| InChI | InChI=1S/C20H32O7/c1-11(7-14-16(23)18(25)17(24)15(10-21)27-14)5-6-20(26)12(2)8-13(22)9-19(20,3)4/h5-6,8,11,14-18,21,23-26H,7,9-10H2,1-4H3 |
| InChI Key | BDYSVDKPQDAEPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O7 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3,5,5-trimethyl-4-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/74ee3f20-8554-11ee-b339-a95c39350acc.jpg "2D Structure of 4-Hydroxy-3,5,5-trimethyl-4-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6818 | 68.18% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8227 | 82.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8796 | 87.96% |
| P-glycoprotein inhibitior | - | 0.8104 | 81.04% |
| P-glycoprotein substrate | - | 0.8358 | 83.58% |
| CYP3A4 substrate | + | 0.5992 | 59.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.9016 | 90.16% |
| CYP2C9 inhibition | - | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.7826 | 78.26% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | - | 0.8990 | 89.90% |
| CYP inhibitory promiscuity | - | 0.8467 | 84.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6776 | 67.76% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9756 | 97.56% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5733 | 57.33% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7324 | 73.24% |
| skin sensitisation | - | 0.7687 | 76.87% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.6715 | 67.15% |
| Estrogen receptor binding | + | 0.5987 | 59.87% |
| Androgen receptor binding | + | 0.5862 | 58.62% |
| Thyroid receptor binding | + | 0.6692 | 66.92% |
| Glucocorticoid receptor binding | + | 0.6089 | 60.89% |
| Aromatase binding | + | 0.6502 | 65.02% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8083 | 80.83% |
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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.32% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.80% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.79% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.21% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162942251 |
| LOTUS | LTS0180633 |
| wikiData | Q104932495 |