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Ardisicrenoside G

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 bf77ec5d-3343-4001-a61b-e689ad19b08c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C(=O)O)CO)O)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)C(=O)O)CO)O)C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C53H86O23/c1-22-32(58)36(62)39(65)43(70-22)76-42-38(64)34(60)26(19-55)72-46(42)73-27-20-69-45(41(35(27)61)75-44-40(66)37(63)33(59)25(18-54)71-44)74-31-11-12-50(5)28(48(31,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,47(67)68)14-15-53(24,21-56)30(57)17-52(23,51)7/h8,22,24-46,54-66H,9-21H2,1-7H3,(H,67,68)/t22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1
InChI Key LQOKWJKICXGHMS-PUCHDDKASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H86O23
Molecular Weight 1091.20 g/mol
Exact Mass 1090.55598899 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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CHEMBL2088616

2D Structure

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2D Structure of Ardisicrenoside G

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 - 0.8859 88.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7288 72.88%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9038 90.38%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate - 0.5444 54.44%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
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 + 0.7419 74.19%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6595 65.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7678 76.78%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8679 86.79%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding - 0.5056 50.56%
Glucocorticoid receptor binding + 0.7198 71.98%
Aromatase binding + 0.6613 66.13%
PPAR gamma + 0.7921 79.21%
Honey bee toxicity - 0.6199 61.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
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
CHEMBL221 P23219 Cyclooxygenase-1 97.64% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.10% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.25% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL5028 O14672 ADAM10 84.98% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.20% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.02% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 82.33% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.86% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.76% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.43% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.32% 100.00%

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 crenata
Ardisia japonica

Cross-Links

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PubChem 70689117
NPASS NPC151543
LOTUS LTS0217501
wikiData Q104401562