[(2S,3R,4R,5S,6S,10S,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(1R,2S,4R,6R)-1-hydroxy-2-[(3R)-3-[(2S,3R,5S,6S,9R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-4-yl]ethyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 9880ce56-f2b8-45cc-a0bb-2e39c379a5b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3R,4R,5S,6S,10S,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(1R,2S,4R,6R)-1-hydroxy-2-[(3R)-3-[(2S,3R,5S,6S,9R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-4-yl]ethyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H88O17S3/c1-28(34-11-13-36-32-21-44(70-73(60,61)62)40-23-41(56)46(72-75(66,67)68)26-53(40,8)38(32)16-18-51(34,36)6)10-15-47-55(59)24-31(50(4,5)27-55)20-43(69-47)29(2)35-12-14-37-33-22-45(71-74(63,64)65)48-30(3)49(58)42(57)25-54(48,9)39(33)17-19-52(35,37)7/h28-31,34-35,37-38,40-49,56-59H,10-27H2,1-9H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)/t28-,29+,30-,31-,34-,35-,37+,38+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,55-/m1/s1 |
| InChI Key | YKJFYWUVKGJDGY-PSUKIVINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H88O17S3 |
| Molecular Weight | 1117.50 g/mol |
| Exact Mass | 1116.51836486 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 8.14 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S,10S,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(1R,2S,4R,6R)-1-hydroxy-2-[(3R)-3-[(2S,3R,5S,6S,9R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-4-yl]ethyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/9e697900-8558-11ee-ae17-65200790ea20.jpg "2D Structure of [(2S,3R,4R,5S,6S,10S,13R,14R,17R)-2,3-dihydroxy-17-[(1S)-1-[(1R,2S,4R,6R)-1-hydroxy-2-[(3R)-3-[(2S,3R,5S,6S,9R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,6-disulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-7,7-dimethyl-3-oxabicyclo[4.2.1]nonan-4-yl]ethyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | + | 0.6888 | 68.88% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4382 | 43.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9414 | 94.14% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.7853 | 78.53% |
| CYP3A4 substrate | + | 0.7477 | 74.77% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.7117 | 71.17% |
| CYP2C9 inhibition | - | 0.7325 | 73.25% |
| CYP2C19 inhibition | - | 0.6777 | 67.77% |
| CYP2D6 inhibition | - | 0.8646 | 86.46% |
| CYP1A2 inhibition | - | 0.7238 | 72.38% |
| CYP2C8 inhibition | + | 0.7296 | 72.96% |
| CYP inhibitory promiscuity | - | 0.7203 | 72.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3936 | 39.36% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8169 | 81.69% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7125 | 71.25% |
| Acute Oral Toxicity (c) | III | 0.5625 | 56.25% |
| Estrogen receptor binding | + | 0.7719 | 77.19% |
| Androgen receptor binding | + | 0.7699 | 76.99% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.7768 | 77.68% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.8084 | 80.84% |
| Honey bee toxicity | - | 0.6321 | 63.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.77% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.93% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.68% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.94% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 93.86% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.53% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 92.12% | 93.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.06% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.51% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.92% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.82% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.76% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.61% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.91% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.30% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.76% | 92.88% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.74% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.36% | 80.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.98% | 92.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.87% | 95.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.55% | 95.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.27% | 92.98% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.10% | 82.38% |
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 | 25243332 |
| LOTUS | LTS0237858 |
| wikiData | Q105349717 |