(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2c9866dd-3b2a-435d-b51a-849b22d88811 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)66-41-37(60)34(57)32(55)25(17-49)64-41)29-23(62-40-36(59)33(56)31(54)24(16-48)63-40)15-45(7)26-14-21(50)38-42(2,3)28(65-39-35(58)30(53)22(51)18-61-39)10-11-47(38)19-46(26,47)13-12-44(29,45)6/h20-41,48-60H,8-19H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,44-,45+,46+,47-/m1/s1 |
| InChI Key | HJCCJZGOBHFQSX-DSFPLUJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H80O19 |
| Molecular Weight | 949.10 g/mol |
| Exact Mass | 948.52938032 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bafb3530-85fc-11ee-ac97-e3d64d63e8d3.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9-hydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4805 | 48.05% |
| Caco-2 | - | 0.8806 | 88.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8255 | 82.55% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein substrate | + | 0.5777 | 57.77% |
| CYP3A4 substrate | + | 0.7331 | 73.31% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.9472 | 94.72% |
| CYP2C9 inhibition | - | 0.7996 | 79.96% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | + | 0.6555 | 65.55% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.7152 | 71.52% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6872 | 68.72% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8523 | 85.23% |
| Acute Oral Toxicity (c) | I | 0.6066 | 60.66% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | - | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.6400 | 64.00% |
| Aromatase binding | + | 0.6396 | 63.96% |
| PPAR gamma | + | 0.7405 | 74.05% |
| Honey bee toxicity | - | 0.6099 | 60.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8024 | 80.24% |
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 | 99.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.69% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.07% | 95.58% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.92% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.24% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.11% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 91.18% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.60% | 96.61% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.27% | 89.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.00% | 92.98% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.93% | 97.64% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.78% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.58% | 82.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.55% | 97.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.43% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.34% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.28% | 92.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.82% | 95.38% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.63% | 99.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.59% | 90.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.53% | 92.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.24% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.79% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.56% | 96.77% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.40% | 99.17% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.25% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.85% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.48% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.65% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.44% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.41% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.38% | 89.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.26% | 95.83% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.94% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.89% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.75% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.54% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.51% | 91.07% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.14% | 97.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.88% | 95.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.25% | 91.24% |
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.
To see more specific details click the taxa you are interested in.
| Astragalus globiceps |
| PubChem | 163026552 |
| LOTUS | LTS0228423 |
| wikiData | Q105029139 |