Centelloside D
| Internal ID | 2393ac84-4b69-40da-b61e-7fc98f752342 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C42H68O16/c1-37(2)9-11-42(36(54)58-35-31(52)29(50)27(48)24(57-35)17-55-34-30(51)28(49)26(47)23(16-43)56-34)12-10-40(5)19(20(42)13-37)7-8-25-38(3)14-22(46)33(53)39(4,18-44)32(38)21(45)15-41(25,40)6/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35-,38+,39-,40+,41+,42-/m0/s1 |
| InChI Key | ZYWQVWWCWIVAEF-WZLWCHHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O16 |
| Molecular Weight | 829.00 g/mol |
| Exact Mass | 828.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7891 | 78.91% |
| Caco-2 | - | 0.8884 | 88.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8567 | 85.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | - | 0.5700 | 57.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | - | 0.4566 | 45.66% |
| P-glycoprotein inhibitior | + | 0.7349 | 73.49% |
| P-glycoprotein substrate | - | 0.6582 | 65.82% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9300 | 93.00% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.9101 | 91.01% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.8933 | 89.33% |
| CYP2C8 inhibition | + | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.6103 | 61.03% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.7945 | 79.45% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | - | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | + | 0.6446 | 64.46% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7441 | 74.41% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9411 | 94.11% |
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 | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.43% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.76% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.34% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.46% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.75% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.48% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.92% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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