2-[8-methyl-6-(2-methylprop-2-enoyloxy)-1-oxo-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,8,8a-tetrahydro-5H-azulen-5-yl]prop-2-enoic acid
| Internal ID | d9a6a282-5f43-4fc7-b2d3-3c5d08279bef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[8-methyl-6-(2-methylprop-2-enoyloxy)-1-oxo-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,8,8a-tetrahydro-5H-azulen-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O11/c1-10(2)24(33)35-17-5-11(3)19-15(7-14(17)12(4)23(31)32)13(6-16(19)27)9-34-25-22(30)21(29)20(28)18(8-26)36-25/h6-7,11,14,17-22,25-26,28-30H,1,4-5,8-9H2,2-3H3,(H,31,32) |
| InChI Key | OCGBKDQMDPQPME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[8-methyl-6-(2-methylprop-2-enoyloxy)-1-oxo-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,8,8a-tetrahydro-5H-azulen-5-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/816e6620-8531-11ee-a682-9925d134225d.jpg "2D Structure of 2-[8-methyl-6-(2-methylprop-2-enoyloxy)-1-oxo-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,8,8a-tetrahydro-5H-azulen-5-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5750 | 57.50% |
| Caco-2 | - | 0.8277 | 82.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5695 | 56.95% |
| P-glycoprotein inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein substrate | - | 0.6169 | 61.69% |
| CYP3A4 substrate | + | 0.6723 | 67.23% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.8400 | 84.00% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8201 | 82.01% |
| CYP2C8 inhibition | + | 0.5119 | 51.19% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5924 | 59.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6848 | 68.48% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5915 | 59.15% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6247 | 62.47% |
| Acute Oral Toxicity (c) | III | 0.4610 | 46.10% |
| Estrogen receptor binding | + | 0.7905 | 79.05% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.5822 | 58.22% |
| Aromatase binding | - | 0.4882 | 48.82% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.6852 | 68.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8785 | 87.85% |
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 | 97.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.67% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.10% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.23% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.70% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.62% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
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 | 14355791 |
| LOTUS | LTS0241254 |
| wikiData | Q105189343 |