(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
| Internal ID | d205e136-3afe-424f-8fde-15ffb2b0d185 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)49-19-40)52-35-32(30(46)28(44)23(16-42)51-35)53-34-31(47)29(45)24(17-43)50-34/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,37+,38-,39+,40+,41+/m1/s1 |
| InChI Key | LIICXWIEFNOEDE-NCCKKGJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H66O13 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/06c07310-8636-11ee-9b9b-db914d355128.jpg "2D Structure of (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7395 | 73.95% |
| Caco-2 | - | 0.8760 | 87.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7312 | 73.12% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | - | 0.6324 | 63.24% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9012 | 90.12% |
| CYP2C8 inhibition | + | 0.6666 | 66.66% |
| CYP inhibitory promiscuity | - | 0.9197 | 91.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5717 | 57.17% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8251 | 82.51% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | I | 0.6698 | 66.98% |
| Estrogen receptor binding | + | 0.6737 | 67.37% |
| Androgen receptor binding | + | 0.7636 | 76.36% |
| Thyroid receptor binding | - | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.6392 | 63.92% |
| Aromatase binding | + | 0.6863 | 68.63% |
| PPAR gamma | + | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.5730 | 57.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9306 | 93.06% |
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 | 96.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.51% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.20% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.05% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.67% | 95.93% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.62% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.05% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.53% | 95.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.86% | 91.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.37% | 92.97% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.77% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.21% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.02% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.58% | 92.94% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.54% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.30% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.19% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.84% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.48% | 98.05% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.42% | 85.30% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.23% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.21% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.77% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.60% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.23% | 90.17% |
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 | 162944916 |
| LOTUS | LTS0237088 |
| wikiData | Q105152192 |