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[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 21d7494e-a36e-457c-a302-847bdeb6413d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-42(65)39(62)36(59)28(71-46)21-68-44-40(63)38(61)35(58)27(19-54)70-44)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)72-47-43(34(57)26(55)20-67-47)73-45-41(64)37(60)33(56)24(3)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
InChI Key CDWDAIGCOKEKSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O21
Molecular Weight 1059.20 g/mol
Exact Mass 1058.56615975 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.51
H-Bond Acceptor 21
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 [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 + 0.7891 78.91%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8109 81.09%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7435 74.35%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate - 0.5330 53.30%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.7544 75.44%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7068 70.68%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9370 93.70%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8034 80.34%
Androgen receptor binding + 0.7453 74.53%
Thyroid receptor binding + 0.5232 52.32%
Glucocorticoid receptor binding + 0.7618 76.18%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.8137 81.37%
Honey bee toxicity - 0.6322 63.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5305 53.05%
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 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.67% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 94.69% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.57% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.72% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.39% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.60% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.08% 86.92%
CHEMBL5028 O14672 ADAM10 84.00% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.33% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.84% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.11% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.80% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.66% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%

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.
Ilex paraguariensis

Cross-Links

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PubChem 162993016
LOTUS LTS0183890
wikiData Q104955258