PlantaeDB Logo
Login Sign-up

2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 e64f4bb8-207e-4622-a697-0d0662b6f64a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
InChI InChI=1S/C62H104O31/c1-23(20-81-54-47(77)44(74)41(71)34(17-63)86-54)9-14-62(80-6)24(2)37-33(93-62)16-30-28-8-7-26-15-27(10-12-60(26,4)29(28)11-13-61(30,37)5)85-58-52(91-57-48(78)43(73)38(68)25(3)84-57)49(79)50(36(19-65)88-58)89-59-53(92-56-46(76)40(70)32(67)22-83-56)51(42(72)35(18-64)87-59)90-55-45(75)39(69)31(66)21-82-55/h23-59,63-79H,7-22H2,1-6H3
InChI Key YHVNCBGBSMUHPF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H104O31
Molecular Weight 1345.50 g/mol
Exact Mass 1344.6561565 g/mol
Topological Polar Surface Area (TPSA) 473.00 Ų
XlogP -3.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.11% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.45% 98.10%
CHEMBL204 P00734 Thrombin 94.06% 96.01%
CHEMBL233 P35372 Mu opioid receptor 93.38% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.26% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.94% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 92.85% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.46% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.19% 97.29%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.63% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.31% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.76% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.56% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.38% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.16% 96.21%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.84% 97.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.31% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.92% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.85% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 86.85% 93.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.42% 92.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.75% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.74% 98.46%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.44% 92.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.21% 97.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.03% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.72% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.19% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.19% 89.00%
CHEMBL1871 P10275 Androgen Receptor 81.18% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.03% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.88% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 80.38% 97.79%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.24% 91.65%
CHEMBL5255 O00206 Toll-like receptor 4 80.11% 92.50%

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.
Chlorophytum borivilianum
Tribulus terrestris

Cross-Links

Top
PubChem 162961285
LOTUS LTS0096781
wikiData Q105348631