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6-[[8a-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 92c619fb-17e6-4cdb-9252-3ff5af7d80b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O24/c1-48(2)14-15-53(47(69)77-43-38(66)39(23(56)20-70-43)74-44-36(64)32(60)30(58)24(18-54)71-44)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-46-41(35(63)34(62)40(75-46)42(67)68)76-45-37(65)33(61)31(59)25(19-55)72-45/h8,22-41,43-46,54-66H,9-20H2,1-7H3,(H,67,68)
InChI Key FLWVKSVFNCYENR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O24
Molecular Weight 1105.20 g/mol
Exact Mass 1104.53525354 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 - 0.8838 88.38%
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 - 0.4807 48.07%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8577 85.77%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate - 0.6341 63.41%
CYP3A4 substrate + 0.7355 73.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7455 74.55%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7236 72.36%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9554 95.54%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7827 78.27%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.5563 55.63%
Glucocorticoid receptor binding + 0.7705 77.05%
Aromatase binding + 0.6439 64.39%
PPAR gamma + 0.8134 81.34%
Honey bee toxicity - 0.6620 66.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5555 55.55%
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 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.93% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL5028 O14672 ADAM10 85.71% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.42% 92.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.37% 89.44%
CHEMBL2581 P07339 Cathepsin D 84.12% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.95% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.01% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.26% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.28% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.03% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.63% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.33% 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.
Tragopogon pratensis

Cross-Links

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PubChem 163033134
LOTUS LTS0154782
wikiData Q104997577