(3S,4S,5R,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,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 | 9fbe3d53-efb2-40c0-8604-8ccb80d5bd7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4S,5R,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,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/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-34-31(28(43)23(42)17-47-34)51-33-30(45)29(44)24(16-41)49-33/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,38-,39-,40-/m0/s1 |
| InChI Key | TXYGLCRFBVGENR-PINCFTJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H64O12 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5R,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,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/2023/11/0db22e60-85ed-11ee-8356-330f53ce483b.jpg "2D Structure of (3S,4S,5R,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,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 | - | 0.8719 | 87.19% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7628 | 76.28% |
| P-glycoprotein inhibitior | + | 0.7672 | 76.72% |
| P-glycoprotein substrate | - | 0.5202 | 52.02% |
| CYP3A4 substrate | + | 0.7492 | 74.92% |
| 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 | + | 0.6971 | 69.71% |
| 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 | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7715 | 77.15% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8325 | 83.25% |
| Acute Oral Toxicity (c) | I | 0.6698 | 66.98% |
| Estrogen receptor binding | + | 0.6514 | 65.14% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | + | 0.6361 | 63.61% |
| Aromatase binding | + | 0.6762 | 67.62% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.5754 | 57.54% |
| 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 | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.72% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.26% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.11% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.86% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.62% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.22% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.14% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.43% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.82% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.03% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.14% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.89% | 97.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.71% | 89.05% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.14% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.41% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.32% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.29% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.40% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.40% | 92.97% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.36% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.17% | 97.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.78% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.65% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.74% | 95.36% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.74% | 85.30% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
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 | 162864082 |
| LOTUS | LTS0071773 |
| wikiData | Q105267157 |