[(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] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]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 | 6a2919cf-e296-4426-98ba-5e52fa9f36ed |
| 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] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]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/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45+,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-,80+,81+,82+,83+,84+,85+,86+,87+,91?,92+,93+,94-,95-,96-/m1/s1 |
| InChI Key | ZWQIYSCVPSEGHA-SBBIQCAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C96H152O47 |
| Molecular Weight | 2058.20 g/mol |
| Exact Mass | 2057.9537468 g/mol |
| Topological Polar Surface Area (TPSA) | 743.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -7.09 |
| H-Bond Acceptor | 47 |
| 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] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]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/2023/11/780d81c0-845a-11ee-b0ee-d990578f9f4e.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] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]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 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7476 | 74.76% |
| OATP1B3 inhibitior | + | 0.8176 | 81.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.7670 | 76.70% |
| CYP3A4 substrate | + | 0.7626 | 76.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| 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 | + | 0.8456 | 84.56% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5007 | 50.07% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | + | 0.5192 | 51.92% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7299 | 72.99% |
| 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 | - | 0.8802 | 88.02% |
| Acute Oral Toxicity (c) | III | 0.6807 | 68.07% |
| Estrogen receptor binding | - | 0.5319 | 53.19% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.7929 | 79.29% |
| Glucocorticoid receptor binding | + | 0.8432 | 84.32% |
| Aromatase binding | + | 0.7929 | 79.29% |
| PPAR gamma | + | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.5944 | 59.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 99.14% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.57% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.55% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.72% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.42% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.67% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.72% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.48% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 89.31% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.87% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.66% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.66% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.25% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.15% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.01% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.72% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.65% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.31% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.91% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.63% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.26% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.12% | 96.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.97% | 97.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.86% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.18% | 96.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.05% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101088124 |
| LOTUS | LTS0222183 |
| wikiData | Q105385158 |