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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 6edf100b-7e70-41a2-b69d-329aec5bde1f
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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-21-29(52)32(55)35(58)39(61-21)64-37-34(57)31(54)26(20-50)63-41(37)65-38-24(51)18-45(6)27(44(38,4)5)11-12-47(8)28(45)10-9-22-23-17-43(2,3)13-15-48(23,16-14-46(22,47)7)42(60)66-40-36(59)33(56)30(53)25(19-49)62-40/h9,21,23-41,49-59H,10-20H2,1-8H3
InChI Key YQNLYIWHJSYNPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8924 89.24%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8117 81.17%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.6634 66.34%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate - 0.7126 71.26%
CYP3A4 substrate + 0.7127 71.27%
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 + 0.6456 64.56%
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 - 0.9062 90.62%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7166 71.66%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8301 83.01%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding - 0.5742 57.42%
Glucocorticoid receptor binding + 0.7155 71.55%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5605 56.05%
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 99.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.25% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.69% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.49% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.47% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.00% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.89% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.88% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.26% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.62% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.57% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.95% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.72% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.55% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.41% 91.24%

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.
Amaranthus caudatus

Cross-Links

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PubChem 162933501
LOTUS LTS0162556
wikiData Q105352360