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(3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3S,5R)-3-[(4S,6S)-4,5-dihydroxy-6-methyl-3-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 5ad32ba6-8925-45ab-a495-f94d7b3398bb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3S,5R)-3-[(4S,6S)-4,5-dihydroxy-6-methyl-3-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(OC(C4OC5C(C(C(C(O5)CO)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(C(C2OC(=O)C=CC2=CC=CC=C2)OC(=O)C2=CC=CC=C2)(C)C)C(O1)O)O)C)C)C)C(=O)O)O)CO)O)O)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H](C([C@@H](C(O1)OC2[C@H](C([C@@H](OC2O[C@@H]3[C@@H](OC([C@@H](C3O)O)CO)OC4[C@@H]([C@@H](OC([C@H]4O)C(=O)O)O[C@H]5CC[C@@]6(C7CC[C@]89C1CC([C@H]([C@@H]([C@@]1([C@@H](C[C@]8([C@@]7(CCC6C5(C)C)C)C)O)[C@H](O9)O)OC(=O)/C=C/C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)(C)C)C)O[C@H]1[C@H](C([C@@H](C(O1)CO)O)O)O)C)O)O)O)O)O
InChI InChI=1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20+/t32-,33-,36?,37?,38?,39?,40?,41+,42-,44-,45?,46+,47-,48?,49?,50-,51?,52-,53-,54-,55?,56?,57?,58-,59-,60-,61-,64?,65-,66?,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
InChI Key AFPMUEHLKHIPFM-LRYBQLDVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C76H108O32
Molecular Weight 1533.60 g/mol
Exact Mass 1532.6823713 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3S,5R)-3-[(4S,6S)-4,5-dihydroxy-6-methyl-3-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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
CHEMBL221 P23219 Cyclooxygenase-1 99.03% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.53% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.00% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 95.99% 92.98%
CHEMBL1951 P21397 Monoamine oxidase A 95.92% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.41% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.46% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.06% 89.00%
CHEMBL5028 O14672 ADAM10 87.94% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.12% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.04% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.10% 93.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.93% 97.36%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.67% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.31% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.23% 81.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.87% 95.83%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.31% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.24% 100.00%

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.
Maesa balansae

Cross-Links

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PubChem 44388735
LOTUS LTS0182912
wikiData Q104911396