PlantaeDB Logo
Login Sign-up

Candidoside

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

Top
Internal ID 4691810a-d860-419b-904d-c5efb9e3b91a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,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+/m0/s1
InChI Key ZBXWAYPGKZDHIB-UPJKVGRYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C52H86O21
Molecular Weight 1047.20 g/mol
Exact Mass 1046.56615975 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.31
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

Top
CHEBI:69609
Q27137952
(3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside

2D Structure

Top
2D Structure of Candidoside

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8909 89.09%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7392 73.92%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8079 80.79%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate - 0.6607 66.07%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7145 71.45%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7731 77.31%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8177 81.77%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9212 92.12%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding - 0.5241 52.41%
Glucocorticoid receptor binding + 0.6840 68.40%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7775 77.75%
Honey bee toxicity - 0.6435 64.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9174 91.74%

Targets

Top

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 97.18% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.17% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.07% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.47% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.27% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.90% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.13% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL2581 P07339 Cathepsin D 82.09% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.54% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.32% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.03% 97.28%

Plants that contains it

Top
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.
Lysimachia candida
Lysimachia capillipes
Lysimachia clethroides

Cross-Links

Top
PubChem 70698089
NPASS NPC136574
LOTUS LTS0209031
wikiData Q27137952