(2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
| Internal ID | d6d0d12f-0e74-48bb-8bb8-00197b595087 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O8/c1-7-38-23-12-17(2)24-20(40-23)14-31(6)21-13-18(34)27-29(3,4)22(41-28-26(37)25(36)19(35)15-39-28)8-9-33(27)16-32(21,33)11-10-30(24,31)5/h17-28,34-37H,7-16H2,1-6H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,30-,31+,32+,33-/m1/s1 |
| InChI Key | ALNVNVITMZYFHZ-DFZPLMRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O8 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9d5507a0-8562-11ee-899c-2de7b9a7ee14.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7163 | 71.63% |
| Caco-2 | - | 0.8234 | 82.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5555 | 55.55% |
| OATP2B1 inhibitior | - | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein substrate | + | 0.5183 | 51.83% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.7696 | 76.96% |
| CYP2C19 inhibition | - | 0.7963 | 79.63% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.6749 | 67.49% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.7093 | 70.93% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6854 | 68.54% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5367 | 53.67% |
| Acute Oral Toxicity (c) | I | 0.4628 | 46.28% |
| Estrogen receptor binding | - | 0.5106 | 51.06% |
| Androgen receptor binding | + | 0.7259 | 72.59% |
| Thyroid receptor binding | - | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.6099 | 60.99% |
| Aromatase binding | + | 0.6936 | 69.36% |
| PPAR gamma | + | 0.5704 | 57.04% |
| Honey bee toxicity | - | 0.7046 | 70.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9178 | 91.78% |
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 | 98.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.36% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 95.07% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.57% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.19% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.10% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.03% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.10% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.35% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.24% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.63% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.40% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.92% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.63% | 92.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.27% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.23% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.21% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.73% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.57% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.41% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.10% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.80% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.31% | 85.14% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.13% | 93.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21577168 |
| LOTUS | LTS0248197 |
| wikiData | Q104914244 |