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6-[[8a-Carboxy-2-hydroxy-4,4,6a,6b,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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-trihydroxyoxan-2-yl)oxyoxane-2-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 7c983bf9-a0f7-471b-9e20-dccbec003060
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-carboxy-2-hydroxy-4,4,6a,6b,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O20/c1-42(2)25-9-10-46(6)26(44(25,4)16-22(49)36(42)67-40-35(31(55)30(54)34(65-40)37(58)59)66-38-32(56)27(51)23(50)18-62-38)8-7-20-21-15-43(3,11-13-47(21,41(60)61)14-12-45(20,46)5)19-63-39-33(57)29(53)28(52)24(17-48)64-39/h7,21-36,38-40,48-57H,8-19H2,1-6H3,(H,58,59)(H,60,61)
InChI Key QDOFAPBFPIJASR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O20
Molecular Weight 959.10 g/mol
Exact Mass 958.47734475 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 18
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 6-[[8a-Carboxy-2-hydroxy-4,4,6a,6b,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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-trihydroxyoxan-2-yl)oxyoxane-2-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 + 0.7601 76.01%
Caco-2 - 0.8876 88.76%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8138 81.38%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate - 0.5543 55.43%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
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 + 0.7762 77.62%
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 - 0.9042 90.42%
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 + 0.7309 73.09%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8026 80.26%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7343 73.43%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.7465 74.65%
Thyroid receptor binding - 0.5845 58.45%
Glucocorticoid receptor binding + 0.7382 73.82%
Aromatase binding + 0.6432 64.32%
PPAR gamma + 0.7970 79.70%
Honey bee toxicity - 0.6666 66.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6255 62.55%
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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.46% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.96% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.69% 95.50%
CHEMBL2581 P07339 Cathepsin D 85.89% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.62% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.51% 86.33%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.65% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.54% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.43% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.30% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 83.06% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.61% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.98% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.65% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.27% 96.21%

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.
Medicago arabica

Cross-Links

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PubChem 163008043
LOTUS LTS0066761
wikiData Q105218900