[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 62ce475c-257a-4ff8-9b55-b2ccef5672a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(CO8)(COC9C(C(CO9)(CO)O)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@](CO8)(CO[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| InChI | InChI=1S/C70H113NO36/c1-27(75)71-38-42(81)49(105-58-46(85)43(82)40(79)32(18-72)100-58)34(22-96-56-47(86)48(31(77)21-94-56)104-57-45(84)39(78)30(76)20-95-57)102-55(38)103-37-12-13-65(6)35(64(37,4)5)11-14-66(7)36(65)10-9-28-29-17-63(2,3)15-16-70(29,52(88)51(87)67(28,66)8)62(91)107-59-50(44(83)41(80)33(19-73)101-59)106-61-54(90)69(93,26-99-61)25-98-60-53(89)68(92,23-74)24-97-60/h9,29-61,72-74,76-90,92-93H,10-26H2,1-8H3,(H,71,75)/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43-,44-,45+,46+,47+,48-,49+,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-,66+,67-,68+,69+,70+/m0/s1 |
| InChI Key | OZGFMVKUPIWDJL-GYCCRRPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H113NO36 |
| Molecular Weight | 1544.60 g/mol |
| Exact Mass | 1543.7042289 g/mol |
| Topological Polar Surface Area (TPSA) | 580.00 Ų |
| XlogP | -5.70 |
| Atomic LogP (AlogP) | -7.92 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/62a9d9f0-26f6-11ee-8db4-9de49e591c1d.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6835 | 68.35% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7459 | 74.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7379 | 73.79% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9661 | 96.61% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.7253 | 72.53% |
| CYP3A4 substrate | + | 0.7577 | 75.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8934 | 89.34% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.8986 | 89.86% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.9059 | 90.59% |
| CYP2C8 inhibition | + | 0.8187 | 81.87% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4535 | 45.35% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.6970 | 69.70% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7775 | 77.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7971 | 79.71% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | + | 0.6371 | 63.71% |
| Androgen receptor binding | + | 0.7662 | 76.62% |
| Thyroid receptor binding | + | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | + | 0.8051 | 80.51% |
| Aromatase binding | + | 0.7127 | 71.27% |
| PPAR gamma | + | 0.8015 | 80.15% |
| Honey bee toxicity | - | 0.6249 | 62.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 | 99.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.16% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.90% | 94.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.09% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 87.75% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.88% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.00% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.86% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.54% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.36% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.99% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.75% | 94.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.72% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.51% | 95.83% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.38% | 97.36% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.00% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
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