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SoyasaponinAA

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 d2b34e1f-5d45-4f40-8569-ef22317c169c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,54-,55-,56-,57-,58+,60+,61-,62+,63+,64+/m0/s1
InChI Key KBGJRGWLUHSDLW-HCOXMXEYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H100O31
Molecular Weight 1365.50 g/mol
Exact Mass 1364.6248564 g/mol
Topological Polar Surface Area (TPSA) 471.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -2.71
H-Bond Acceptor 30
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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SoyasaponinAA
117230-33-8
DTXSID101317435
HY-N3027
AKOS032945990
MS-32137
CS-0023032

2D Structure

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2D Structure of SoyasaponinAA

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 - 0.8621 86.21%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7858 78.58%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9612 96.12%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.5719 57.19%
CYP3A4 substrate + 0.7487 74.87%
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 + 0.8145 81.45%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7441 74.41%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6972 69.72%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6532 65.32%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6816 68.16%
Glucocorticoid receptor binding + 0.8100 81.00%
Aromatase binding + 0.7342 73.42%
PPAR gamma + 0.8252 82.52%
Honey bee toxicity - 0.6499 64.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 96.75% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.05% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.01% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.92% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.55% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.88% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 86.36% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.43% 94.33%
CHEMBL5028 O14672 ADAM10 84.75% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.68% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.29% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 84.09% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.76% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.71% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.57% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.89% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.64% 97.09%

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 101602226
LOTUS LTS0181311
wikiData Q105138175