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2-O-methyl 4a-O-[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-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

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 d6895173-bbc5-4389-bd60-0d10bdf0c550
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-O-methyl 4a-O-[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-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
InChI InChI=1S/C48H76O19/c1-43(2)27-10-13-47(6)28(45(27,4)12-11-29(43)65-38-36(58)37(24(51)21-62-38)66-39-34(56)32(54)30(52)25(19-49)63-39)9-8-22-23-18-44(3,41(59)61-7)14-16-48(23,17-15-46(22,47)5)42(60)67-40-35(57)33(55)31(53)26(20-50)64-40/h8,23-40,49-58H,9-21H2,1-7H3
InChI Key LOJYQIPDMAVXEI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 19
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 2-O-methyl 4a-O-[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-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7524 75.24%
Caco-2 - 0.8821 88.21%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6874 68.74%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8592 85.92%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate - 0.6726 67.26%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8504 85.04%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9011 90.11%
CYP2C8 inhibition + 0.7049 70.49%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7750 77.50%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7663 76.63%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding - 0.5357 53.57%
Glucocorticoid receptor binding + 0.7465 74.65%
Aromatase binding + 0.6187 61.87%
PPAR gamma + 0.7883 78.83%
Honey bee toxicity - 0.6648 66.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9235 92.35%

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 99.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.79% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.70% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.82% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.12% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 85.52% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.16% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.71% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.12% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.20% 95.17%
CHEMBL5028 O14672 ADAM10 81.16% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.11% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.39% 97.28%

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 73805544
LOTUS LTS0048540
wikiData Q105154766