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[2-[4,5-Dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

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 ad1cc73d-4325-432d-942f-93cc9ef1a375
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C(C(OC1OC2C(C(C(OC2OCC3(CCCC4(C3CCC5(C4CCC6C5(CCC7(C68CCC7C(OC8=O)(C)C)O)C)C)C)C)CO)O)O)CO)O
SMILES (Isomeric) CC(=O)OC1C(C(OC1OC2C(C(C(OC2OCC3(CCCC4(C3CCC5(C4CCC6C5(CCC7(C68CCC7C(OC8=O)(C)C)O)C)C)C)C)CO)O)O)CO)O
InChI InChI=1S/C43H68O14/c1-22(46)53-32-30(48)24(20-45)55-35(32)56-33-31(49)29(47)23(19-44)54-34(33)52-21-38(4)13-8-14-39(5)26(38)11-15-40(6)27(39)9-10-28-41(40,7)17-18-43(51)25-12-16-42(28,43)36(50)57-37(25,2)3/h23-35,44-45,47-49,51H,8-21H2,1-7H3
InChI Key ZIMXRVOACQZQBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O14
Molecular Weight 809.00 g/mol
Exact Mass 808.46090684 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4,5-Dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5933 59.33%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 0.8731 87.31%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7345 73.45%
P-glycoprotein inhibitior + 0.7651 76.51%
P-glycoprotein substrate - 0.5899 58.99%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.8655 86.55%
CYP2C9 inhibition - 0.8436 84.36%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9573 95.73%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.6007 60.07%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.6695 66.95%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6905 69.05%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6933 69.33%
skin sensitisation - 0.9294 92.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7185 71.85%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding - 0.6130 61.30%
Glucocorticoid receptor binding + 0.6900 69.00%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.7264 72.64%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6750 67.50%
Fish aquatic toxicity + 0.9117 91.17%

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 98.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 96.47% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.41% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 92.67% 92.50%
CHEMBL2581 P07339 Cathepsin D 92.41% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.12% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.11% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.63% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 88.90% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.80% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.50% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.84% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.12% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.57% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.82% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.95% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.68% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.59% 91.24%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.24% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.38% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.36% 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.
Deparia lancea

Cross-Links

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PubChem 85184786
LOTUS LTS0050851
wikiData Q105377368