PlantaeDB Logo
Login Sign-up

2-[4-[16-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 4a35f3a1-70a7-46bf-b953-80780233050b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C50H84O24/c1-19(17-66-44-39(62)36(59)34(57)29(14-51)69-44)7-10-50(65)20(2)32-28(74-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)68-46-40(63)37(60)42(31(16-53)71-46)72-47-41(64)43(35(58)30(15-52)70-47)73-45-38(61)33(56)26(55)18-67-45/h19-47,51-65H,5-18H2,1-4H3
InChI Key RSPUUUSROCUOIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H84O24
Molecular Weight 1069.20 g/mol
Exact Mass 1068.53525354 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -2.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4-[16-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.47% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 95.96% 95.93%
CHEMBL204 P00734 Thrombin 95.86% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.80% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.81% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.50% 92.98%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.29% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.99% 96.21%
CHEMBL4581 P52732 Kinesin-like protein 1 92.63% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.47% 97.25%
CHEMBL233 P35372 Mu opioid receptor 90.99% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.91% 95.36%
CHEMBL221 P23219 Cyclooxygenase-1 89.44% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 89.26% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.10% 97.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.22% 98.05%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 87.94% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.47% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.91% 95.58%
CHEMBL220 P22303 Acetylcholinesterase 86.87% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.97% 87.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.83% 91.03%
CHEMBL206 P03372 Estrogen receptor alpha 85.19% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 84.37% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.22% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.15% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.84% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.81% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.78% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.71% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.10% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 82.55% 92.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.54% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.14% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.49% 97.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.47% 92.32%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.42% 96.67%
CHEMBL1871 P10275 Androgen Receptor 81.26% 96.43%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.39% 92.38%

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.
Allium stipitatum

Cross-Links

Top
PubChem 162944978
LOTUS LTS0233987
wikiData Q105244811