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(2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-2-[[(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]oxymethyl]-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 8c73a37e-07a6-4324-a0c7-00d26bd8089e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-2-[[(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]oxymethyl]-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O16/c1-37(20-55-35-33(31(51)29(49)24(17-44)57-35)58-34-32(52)30(50)28(48)23(16-43)56-34)11-12-41(36(53)54)13-14-42(19-46)21(22(41)15-37)5-6-26-38(2)9-8-27(47)39(3,18-45)25(38)7-10-40(26,42)4/h5,22-35,43-52H,6-20H2,1-4H3,(H,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,37+,38-,39-,40+,41-,42-/m0/s1
InChI Key RIVOOHXKHNGREM-VZZHYRECSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O16
Molecular Weight 829.00 g/mol
Exact Mass 828.45073608 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-2-[[(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]oxymethyl]-10-hydroxy-6a,9-bis(hydroxymethyl)-2,6b,9,12a-tetramethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7336 73.36%
Caco-2 - 0.8876 88.76%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 0.8716 87.16%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4767 47.67%
P-glycoprotein inhibitior + 0.7251 72.51%
P-glycoprotein substrate - 0.6500 65.00%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6758 67.58%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8970 89.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6636 66.36%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7485 74.85%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.5175 51.75%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding - 0.6236 62.36%
Glucocorticoid receptor binding + 0.5723 57.23%
Aromatase binding + 0.6379 63.79%
PPAR gamma + 0.7111 71.11%
Honey bee toxicity - 0.7280 72.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9206 92.06%

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 94.19% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL5028 O14672 ADAM10 88.38% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.08% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.77% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.85% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.64% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.47% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%

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.
Polygala japonica

Cross-Links

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PubChem 162995547
LOTUS LTS0262698
wikiData Q105237197