[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4S,5R,6R)-4-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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 | a776ac72-b2c8-4f69-addb-855362ac09cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4S,5R,6R)-4-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)66(117)58(109)41(4)134-89)26-18-20-40(3)82(128)143-78-59(110)42(5)135-90(75(78)126)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(69(120)63(114)50(35-104)139-92)147-88-76(127)79(145-87-73(124)67(118)62(113)49(34-103)137-87)77(43(6)136-88)144-86-71(122)64(115)51(36-105)138-86)46(30-94(57,7)8)45-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(45,15)31-55(101)108)142-85-72(123)68(119)65(116)52(140-85)39-133-91-80(61(112)48(107)38-132-91)146-84-70(121)60(111)47(106)37-131-84/h16-17,20-22,41-43,46-81,84-92,102-127H,1-2,18-19,23-39H2,3-15H3/b40-20+,44-21+/t41-,42-,43+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59-,60+,61+,62-,63-,64+,65-,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96+,97-,98+,99-,100-,101-/m1/s1 |
| InChI Key | QOVWBKPMQSMYSG-ZEKLJSNKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C101H160O49 |
| Molecular Weight | 2158.30 g/mol |
| Exact Mass | 2158.0061763 g/mol |
| Topological Polar Surface Area (TPSA) | 762.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -6.57 |
| H-Bond Acceptor | 49 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4S,5R,6R)-4-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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/2023/07/99d3a660-22fa-11ee-9305-c1b4ae427882.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4S,5R,6R)-4-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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 | + | 0.8249 | 82.49% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7302 | 73.02% |
| OATP1B3 inhibitior | + | 0.8176 | 81.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.7791 | 77.91% |
| CYP3A4 substrate | + | 0.7618 | 76.18% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.7537 | 75.37% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.9015 | 90.15% |
| CYP2C8 inhibition | + | 0.8440 | 84.40% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5007 | 50.07% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | + | 0.5192 | 51.92% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8634 | 86.34% |
| Acute Oral Toxicity (c) | III | 0.6807 | 68.07% |
| Estrogen receptor binding | - | 0.5821 | 58.21% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.8007 | 80.07% |
| Glucocorticoid receptor binding | + | 0.8441 | 84.41% |
| Aromatase binding | + | 0.8009 | 80.09% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.5878 | 58.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 99.72% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.89% | 94.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.80% | 97.36% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.55% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.93% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.20% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.76% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.65% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.55% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 87.40% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.42% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.21% | 97.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.83% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.91% | 83.57% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.31% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.26% | 91.07% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.27% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.94% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.70% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.52% | 97.78% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.15% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
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