[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-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-dihydroxyoxan-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 | b21e10d3-7226-411a-ad4e-52f48d5267d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-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-dihydroxyoxan-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)COC(=O)C)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)COC(=O)C)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/C72H115NO37/c1-28(76)73-40-44(83)51(108-60-48(87)45(84)42(81)34(19-74)103-60)36(23-99-58-49(88)50(33(79)21-97-58)107-59-47(86)41(80)32(78)20-98-59)105-57(40)106-39-13-14-67(7)37(66(39,5)6)12-15-68(8)38(67)11-10-30-31-18-65(3,4)16-17-72(31,54(90)53(89)69(30,68)9)64(93)110-61-52(46(85)43(82)35(104-61)22-96-29(2)77)109-63-56(92)71(95,27-102-63)26-101-62-55(91)70(94,24-75)25-100-62/h10,31-63,74-75,78-92,94-95H,11-27H2,1-9H3,(H,73,76)/t31-,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-,62-,63-,67-,68+,69-,70+,71+,72+/m0/s1 |
| InChI Key | MWNYEDALQAWIQT-VXDKBRHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H115NO37 |
| Molecular Weight | 1586.70 g/mol |
| Exact Mass | 1585.7147936 g/mol |
| Topological Polar Surface Area (TPSA) | 586.00 Ų |
| XlogP | -5.70 |
| Atomic LogP (AlogP) | -7.35 |
| H-Bond Acceptor | 37 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-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-dihydroxyoxan-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/a05120b0-2261-11ee-adb8-a9f9f3d54017.jpg "2D Structure of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-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-dihydroxyoxan-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 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7459 | 74.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7429 | 74.29% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.7394 | 73.94% |
| CYP3A4 substrate | + | 0.7590 | 75.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| 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 | + | 0.8311 | 83.11% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4535 | 45.35% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.6970 | 69.70% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7466 | 74.66% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6834 | 68.34% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | + | 0.5840 | 58.40% |
| Androgen receptor binding | + | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.7515 | 75.15% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.7346 | 73.46% |
| PPAR gamma | + | 0.7993 | 79.93% |
| Honey bee toxicity | - | 0.6182 | 61.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| 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 | 98.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.99% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 92.12% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.41% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.63% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 88.36% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.94% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.92% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.14% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.63% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.39% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.64% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.75% | 95.83% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.08% | 94.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.43% | 97.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.84% | 93.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.46% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.28% | 96.77% |
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