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[(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-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2065c4cf-33da-4db5-9ae4-bd7febfdeb5e
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-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-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) CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(CO)C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
InChI InChI=1S/C108H172O54/c1-17-103(12,161-95-79(135)68(124)60(116)42(4)143-95)27-19-21-41(3)88(138)154-82-44(6)146-96(80(136)74(82)130)162-104(13,18-2)28-20-22-46(34-109)89(139)152-59-33-108(100(140)160-99-87(72(128)65(121)52(37-112)150-99)159-94-81(137)84(156-92-77(133)69(125)63(119)50(35-110)147-92)83(45(7)145-94)155-91-76(132)66(122)53(38-113)149-91)48(31-101(59,8)9)47-23-24-56-105(14)29-26-58(102(10,11)55(105)25-30-106(56,15)107(47,16)32-57(108)115)153-98-86(158-93-78(134)70(126)64(120)51(36-111)148-93)73(129)67(123)54(151-98)40-142-97-85(71(127)61(117)43(5)144-97)157-90-75(131)62(118)49(114)39-141-90/h17-18,21-23,42-45,48-87,90-99,109-137H,1-2,19-20,24-40H2,3-16H3/b41-21+,46-22+/t42-,43-,44-,45+,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-,82-,83+,84+,85-,86-,87-,90+,91+,92+,93+,94+,95+,96+,97-,98+,99+,103-,104-,105+,106-,107-,108-/m1/s1
InChI Key OUGFKJSEGAGAJI-XVRPJGACSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C108H172O54
Molecular Weight 2334.50 g/mol
Exact Mass 2334.0746498 g/mol
Topological Polar Surface Area (TPSA) 841.00 Ų
XlogP -5.30

Synonyms

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There are no found synonyms.

2D Structure

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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-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.60% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.71% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.25% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.14% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 92.91% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.10% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 89.11% 95.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.72% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.90% 96.90%
CHEMBL5028 O14672 ADAM10 86.22% 97.50%
CHEMBL233 P35372 Mu opioid receptor 86.15% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.42% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.03% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 84.22% 92.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.81% 85.31%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.80% 83.57%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.43% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.37% 94.45%
CHEMBL5957 P21589 5'-nucleotidase 82.79% 97.78%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.15% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.85% 93.00%

Plants that contains it

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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.
Albizia adianthifolia

Cross-Links

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PubChem 102072484
LOTUS LTS0259034
wikiData Q105200043