[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | d1d21c66-22bb-4cd3-b61b-55e40d47460d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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(C(CO8)O)O)O)O)O)C)C)C)COC9C(C(C(CO9)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@H]([C@@H](CO8)O)O)O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@H](CO9)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/C65H105NO32/c1-24(69)66-36-41(77)49(96-57-46(82)42(78)39(75)30(18-67)91-57)32(23-90-54-47(83)48(29(72)22-87-54)95-55-44(80)37(73)27(70)20-88-55)93-53(36)94-35-12-13-62(6)33(61(35,4)5)11-14-63(7)34(62)10-9-25-26-17-60(2,3)15-16-65(26,52(85)51(84)64(25,63)8)59(86)98-58-50(43(79)40(76)31(19-68)92-58)97-56-45(81)38(74)28(71)21-89-56/h9,26-58,67-68,70-85H,10-23H2,1-8H3,(H,66,69)/t26-,27+,28+,29-,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-,62-,63+,64-,65+/m0/s1 |
| InChI Key | VSYMJJPOZHMPGQ-GCTGGGTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H105NO32 |
| Molecular Weight | 1412.50 g/mol |
| Exact Mass | 1411.6619702 g/mol |
| Topological Polar Surface Area (TPSA) | 521.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -6.38 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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/2023/07/78804e40-21c4-11ee-b996-cd4dfa291420.jpg "2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | + | 0.5463 | 54.63% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3242 | 32.42% |
| OATP1B3 inhibitior | + | 0.8731 | 87.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8276 | 82.76% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7436 | 74.36% |
| P-glycoprotein substrate | + | 0.6137 | 61.37% |
| CYP3A4 substrate | + | 0.7497 | 74.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.9050 | 90.50% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9065 | 90.65% |
| CYP2C8 inhibition | + | 0.7639 | 76.39% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5163 | 51.63% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.7205 | 72.05% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7851 | 78.51% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7834 | 78.34% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8651 | 86.51% |
| Acute Oral Toxicity (c) | III | 0.7044 | 70.44% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | + | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.8042 | 80.42% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | + | 0.8192 | 81.92% |
| Honey bee toxicity | - | 0.6350 | 63.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| 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 | 99.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.50% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.37% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 87.79% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.93% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.94% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.03% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.12% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.54% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.81% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.76% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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