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Soyasaponin IV

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 92d3aae4-2958-4e00-a707-bfa102bb77a7
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,9R,12aS,14aR,14bR)-9-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
InChI InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34-,35+,37+,38-,39+,40+,41+/m0/s1
InChI Key LASVNNIDKPXXMG-AOTOZEHFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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108906-97-4
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CHEBI:173159
DTXSID801317179
AKOS040762358
HY-115394
CS-0083198
F82339

2D Structure

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2D Structure of Soyasaponin IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8919 89.19%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.5692 56.92%
P-glycoprotein inhibitior + 0.7550 75.50%
P-glycoprotein substrate - 0.6544 65.44%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7308 73.08%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7382 73.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7944 79.44%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7277 72.77%
Androgen receptor binding + 0.7284 72.84%
Thyroid receptor binding - 0.6494 64.94%
Glucocorticoid receptor binding + 0.5994 59.94%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.7757 77.57%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9411 94.11%

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 94.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.32% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.72% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.10% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.09% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.54% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.50% 100.00%
CHEMBL5028 O14672 ADAM10 84.07% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.94% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL2581 P07339 Cathepsin D 82.82% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.60% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.55% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.29% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.44% 95.50%

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
Impatiens siculifera

Cross-Links

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PubChem 24721354
NPASS NPC193162
LOTUS LTS0054945
wikiData Q104390123