(20S)-3alpha,20-Bis(beta-D-glucopyranosyloxy)dammar-24-en-12beta-ol
| Internal ID | 183e4e0c-82f1-4bfd-bfd9-b07b10392d9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| InChI | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 |
| InChI Key | SWIROVJVGRGSPO-XRBUSOSMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O13 |
| Molecular Weight | 785.00 g/mol |
| Exact Mass | 784.49729235 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6877 | 68.77% |
| Caco-2 | - | 0.8824 | 88.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7937 | 79.37% |
| OATP1B3 inhibitior | + | 0.8189 | 81.89% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7024 | 70.24% |
| P-glycoprotein inhibitior | + | 0.8093 | 80.93% |
| P-glycoprotein substrate | - | 0.8764 | 87.64% |
| CYP3A4 substrate | + | 0.7097 | 70.97% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9502 | 95.02% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.9057 | 90.57% |
| CYP2C8 inhibition | + | 0.6043 | 60.43% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6155 | 61.55% |
| skin sensitisation | - | 0.8991 | 89.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6067 | 60.67% |
| Acute Oral Toxicity (c) | I | 0.5677 | 56.77% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | + | 0.7364 | 73.64% |
| Thyroid receptor binding | - | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.6491 | 64.91% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.5587 | 55.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9172 | 91.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.66% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.53% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.49% | 97.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.43% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.33% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.11% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.21% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.50% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.95% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.38% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.03% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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