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Ardisianoside J

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 5b340228-beed-43a9-8f85-9c30c7d3e61c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-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-2-hydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
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(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)C(=O)O9)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]7CC[C@]89[C@@H]1C[C@@](CC[C@@]1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)C(=O)O9)(C)C=O)C)CO)O)O)O)O)O
InChI InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1
InChI Key SYINIHYNGYHPRE-KORAFSQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.98
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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CHEMBL374984

2D Structure

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2D Structure of Ardisianoside J

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 - 0.8809 88.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7933 79.33%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9085 90.85%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.5528 55.28%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8552 85.52%
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 + 0.7212 72.12%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.6695 66.95%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7541 75.41%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7459 74.59%
skin sensitisation - 0.9294 92.94%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6998 69.98%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.5233 52.33%
Glucocorticoid receptor binding + 0.7258 72.58%
Aromatase binding + 0.6255 62.55%
PPAR gamma + 0.7828 78.28%
Honey bee toxicity - 0.5989 59.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.70% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.91% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.89% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 93.51% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.39% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.64% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.58% 91.24%
CHEMBL1871 P10275 Androgen Receptor 86.38% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.36% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.13% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.36% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.40% 95.50%
CHEMBL3524 P56524 Histone deacetylase 4 80.11% 92.97%

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 16109783
NPASS NPC157571
ChEMBL CHEMBL374984
LOTUS LTS0191759
wikiData Q104401559