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(3,4,5-Trihydroxyoxan-2-yl) 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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-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 e1a2110c-1a35-41f1-a8ec-7c9ec5bdfff1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-39(66)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(74-44-38(65)33(60)31(58)25(19-54)70-44)36(63)35(62)40(73-46)42(67)75-43-37(64)30(57)24(56)21-69-43/h8,23-41,43-46,54-66H,9-21H2,1-7H3
InChI Key LNGQQQRPKIIBBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -1.87
H-Bond Acceptor 23
H-Bond Donor 13
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-Trihydroxyoxan-2-yl) 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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-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 - 0.8835 88.35%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7198 71.98%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8148 81.48%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate - 0.7273 72.73%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
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 + 0.7461 74.61%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7358 73.58%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9625 96.25%
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 - 0.9076 90.76%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.7434 74.34%
Thyroid receptor binding + 0.5267 52.67%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.8109 81.09%
Honey bee toxicity - 0.6379 63.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5405 54.05%
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 97.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.93% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.20% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.45% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.21% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.34% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.56% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.10% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.98% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.05% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.80% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.51% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.96% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.84% 86.33%

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.
Panax vietnamensis

Cross-Links

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PubChem 162850684
LOTUS LTS0250605
wikiData Q105154335