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Acetylsoyasaponin A2

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 1d962d07-263c-4879-a09d-99459f91d406
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)
InChI Key DOSMRIGRPILHCA-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C61H94O28
Molecular Weight 1275.40 g/mol
Exact Mass 1274.59316234 g/mol
Topological Polar Surface Area (TPSA) 419.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 27
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
117230-32-7

2D Structure

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2D Structure of Acetylsoyasaponin A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7865 78.65%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.5666 56.66%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.8244 82.44%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6436 64.36%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.6893 68.93%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.8198 81.98%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9585 95.85%

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 95.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.23% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.48% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.18% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.92% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.82% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL5028 O14672 ADAM10 86.30% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.74% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.22% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.81% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.55% 94.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.79% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.61% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.22% 95.00%

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.
Glycine max

Cross-Links

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PubChem 14186191
LOTUS LTS0130354
wikiData Q104986169