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Ardisianoside E

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 f4bee709-a5c9-453a-8cf9-1a7ff3dac657
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)CO)CO8)O)C)C)C
SMILES (Isomeric) C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO
InChI InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1
InChI Key QMDCUVOUEVYVPH-CDLHYRBUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O18
Molecular Weight 931.10 g/mol
Exact Mass 930.51881563 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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CHEBI:65429
(3beta,16alpha)-16,30-dihydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside
CHEMBL436518
Q27104930
(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Ardisianoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5489 54.89%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6239 62.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.6072 60.72%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate - 0.5461 54.61%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9474 94.74%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.6715 67.15%
CYP inhibitory promiscuity - 0.9632 96.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7228 72.28%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6559 65.59%
Acute Oral Toxicity (c) I 0.7071 70.71%
Estrogen receptor binding + 0.7556 75.56%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding - 0.5834 58.34%
Glucocorticoid receptor binding + 0.6023 60.23%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.7336 73.36%
Honey bee toxicity - 0.5568 55.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8283 82.83%

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 94.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.65% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.21% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.10% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.90% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.70% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.05% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.99% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.63% 94.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.22% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.14% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 83.06% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.61% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.39% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.24% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.16% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.71% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.62% 92.88%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.56% 97.53%
CHEMBL5028 O14672 ADAM10 81.16% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.66% 95.36%
CHEMBL1871 P10275 Androgen Receptor 80.64% 96.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.39% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 80.15% 98.10%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.08% 82.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.07% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 92.50%

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.
Ardisia japonica

Cross-Links

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PubChem 16109781
NPASS NPC224003
ChEMBL CHEMBL436518
LOTUS LTS0009494
wikiData Q27104930