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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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 46bffbfa-dc69-4084-80c0-28b524d3b3b1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O20/c1-43(2)11-13-48(42(62)68-40-36(61)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-37(34(59)31(56)26(19-51)65-41)66-39-35(60)32(57)29(54)24(17-49)63-39/h7,20,22-41,49-51,53-61H,8-19H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChI Key AXUMFQRWXAHECC-MDRLCWBPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.71
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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 (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8157 81.57%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7091 70.91%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate - 0.7269 72.69%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
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 + 0.6702 67.02%
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 - 0.9043 90.43%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7703 77.03%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8699 86.99%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6636 66.36%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding - 0.5348 53.48%
Glucocorticoid receptor binding + 0.7300 73.00%
Aromatase binding + 0.5886 58.86%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.6814 68.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6055 60.55%
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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.03% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.13% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.76% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.23% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.05% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.45% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.74% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.78% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.28% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.69% 92.50%

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.
Polygala japonica

Cross-Links

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PubChem 10079610
LOTUS LTS0020734
wikiData Q104920823