7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
| Internal ID | 96d036c3-03a5-43df-9e7e-aaa2922512f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33) |
| InChI Key | KXBJSCLFLJEGIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/adfa2f10-8260-11ee-bcd0-7d964b2af1a2.jpg "2D Structure of 7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7816 | 78.16% |
| Caco-2 | - | 0.7916 | 79.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8204 | 82.04% |
| OATP2B1 inhibitior | - | 0.5789 | 57.89% |
| OATP1B1 inhibitior | + | 0.7771 | 77.71% |
| OATP1B3 inhibitior | - | 0.3793 | 37.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | - | 0.7299 | 72.99% |
| P-glycoprotein inhibitior | - | 0.5957 | 59.57% |
| P-glycoprotein substrate | - | 0.7453 | 74.53% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8962 | 89.62% |
| CYP2C9 inhibition | - | 0.9176 | 91.76% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8393 | 83.93% |
| CYP2C8 inhibition | - | 0.5759 | 57.59% |
| CYP inhibitory promiscuity | - | 0.9592 | 95.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6960 | 69.60% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4030 | 40.30% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7273 | 72.73% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.7112 | 71.12% |
| Estrogen receptor binding | + | 0.6155 | 61.55% |
| Androgen receptor binding | + | 0.6580 | 65.80% |
| Thyroid receptor binding | + | 0.5655 | 56.55% |
| Glucocorticoid receptor binding | + | 0.6310 | 63.10% |
| Aromatase binding | + | 0.6373 | 63.73% |
| PPAR gamma | - | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.9323 | 93.23% |
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 | 98.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.14% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.85% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.61% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.10% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.40% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.80% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.55% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.12% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
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 | 74946426 |
| LOTUS | LTS0054939 |
| wikiData | Q104170670 |