PlantaeDB Logo
Login Sign-up

Asparacoside

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 75668139-3768-46d0-83a4-614ac945dcb9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-4-hydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
InChI InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+/m0/s1
InChI Key GLLQBFOUGGRCKY-YDJQLIBBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C49H80O21
Molecular Weight 1005.10 g/mol
Exact Mass 1004.51920956 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.63
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

Top
CHEMBL509187
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-4-hydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol

2D Structure

Top
2D Structure of Asparacoside

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8790 87.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9086 90.86%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7601 76.01%
P-glycoprotein inhibitior + 0.7283 72.83%
P-glycoprotein substrate - 0.5886 58.86%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6917 69.17%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7740 77.40%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8334 83.34%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.6793 67.93%
Thyroid receptor binding - 0.5532 55.32%
Glucocorticoid receptor binding + 0.5593 55.93%
Aromatase binding + 0.6477 64.77%
PPAR gamma + 0.7198 71.98%
Honey bee toxicity - 0.5489 54.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7523 75.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL233 P35372 Mu opioid receptor 96.52% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.46% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.36% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.87% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 93.18% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.10% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.08% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.86% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.52% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.88% 94.45%
CHEMBL204 P00734 Thrombin 90.54% 96.01%
CHEMBL5255 O00206 Toll-like receptor 4 89.94% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.68% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.28% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.04% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.09% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.98% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.89% 97.50%
CHEMBL1871 P10275 Androgen Receptor 85.16% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.34% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.05% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.70% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.87% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.86% 96.95%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.23% 92.32%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.20% 93.04%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.19% 86.92%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.11% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.08% 89.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.94% 96.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.74% 93.10%
CHEMBL4581 P52732 Kinesin-like protein 1 80.43% 93.18%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.42% 95.83%
CHEMBL1914 P06276 Butyrylcholinesterase 80.17% 95.00%

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.
Asparagus cochinchinensis

Cross-Links

Top
PubChem 21575006
NPASS NPC128572
ChEMBL CHEMBL509187
LOTUS LTS0119409
wikiData Q105011016