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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-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 4e37f50c-0113-4711-96b2-083855b56dad
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-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)CO
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)CO
InChI InChI=1S/C47H76O19/c1-42(20-50)12-14-47(41(60)66-40-35(58)33(56)31(54)26(18-49)63-40)15-13-45(4)22(23(47)16-42)6-7-28-43(2)10-9-29(44(3,21-51)27(43)8-11-46(28,45)5)64-38-36(59)37(24(52)19-61-38)65-39-34(57)32(55)30(53)25(17-48)62-39/h6,23-40,48-59H,7-21H2,1-5H3
InChI Key QSHDBPLKOCWJMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 19
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-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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 + 0.7336 73.36%
Caco-2 - 0.8856 88.56%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 0.8779 87.79%
OATP1B1 inhibitior + 0.8304 83.04%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.7399 73.99%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate - 0.6077 60.77%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7161 71.61%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7804 78.04%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6294 62.94%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding - 0.5696 56.96%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.6333 63.33%
PPAR gamma + 0.7846 78.46%
Honey bee toxicity - 0.6949 69.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9206 92.06%

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 97.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.00% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.94% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.59% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.67% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.57% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.81% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.67% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.66% 91.07%
CHEMBL5028 O14672 ADAM10 81.37% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.23% 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 162930759
LOTUS LTS0185286
wikiData Q105226997