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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a-formyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 1e4e0c7b-03e9-4edb-8311-57e718f5aa77
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a-formyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C=O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C=O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H74O18/c1-42(2)13-14-46(41(59)65-40-35(57)33(55)31(53)26(19-49)62-40)15-16-47(21-50)22(23(46)17-42)7-8-28-44(5)11-10-29(43(3,4)27(44)9-12-45(28,47)6)63-38-36(58)37(24(51)20-60-38)64-39-34(56)32(54)30(52)25(18-48)61-39/h7,21,23-40,48-49,51-58H,8-20H2,1-6H3
InChI Key VTSJAMOKUCDRCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a-formyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.7601 76.01%
Caco-2 - 0.8800 88.00%
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 + 0.6887 68.87%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6756 67.56%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate - 0.6957 69.57%
CYP3A4 substrate + 0.7258 72.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
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 + 0.6753 67.53%
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 - 0.9050 90.50%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7075 70.75%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9050 90.50%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9270 92.70%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7668 76.68%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding - 0.5321 53.21%
Glucocorticoid receptor binding + 0.7297 72.97%
Aromatase binding + 0.5835 58.35%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
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 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.33% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.92% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.32% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.85% 98.95%
CHEMBL5028 O14672 ADAM10 83.34% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.19% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.63% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.85% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.47% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.32% 99.17%

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.
Chenopodium quinoa

Cross-Links

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PubChem 74376527
LOTUS LTS0047712
wikiData Q105292979