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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-hydroxy-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

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Internal ID 30708015-71cf-4ced-b2fd-34aa2ae31ea1
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-hydroxy-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)O
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)O
InChI InChI=1S/C61H102O31/c1-22(19-80-53-46(76)43(73)40(70)33(16-62)85-53)8-13-61(79)23(2)36-32(92-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)84-57-51(90-56-47(77)42(72)37(67)24(3)83-56)48(78)49(35(18-64)87-57)88-58-52(91-55-45(75)39(69)31(66)21-82-55)50(41(71)34(17-63)86-58)89-54-44(74)38(68)30(65)20-81-54/h22-58,62-79H,6-21H2,1-5H3
InChI Key ZXWKMMUGIGJAII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H102O31
Molecular Weight 1331.40 g/mol
Exact Mass 1330.6405065 g/mol
Topological Polar Surface Area (TPSA) 484.00 Ų
XlogP -4.00

Synonyms

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There are no found synonyms.

2D Structure

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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-hydroxy-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

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ADMET Properties (via admetSAR 2)

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

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.87% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.75% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.68% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.53% 97.29%
CHEMBL233 P35372 Mu opioid receptor 93.05% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 92.82% 92.98%
CHEMBL237 P41145 Kappa opioid receptor 92.29% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL204 P00734 Thrombin 91.26% 96.01%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.06% 95.58%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.99% 95.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.71% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.50% 98.05%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.89% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.60% 97.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.75% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.88% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.81% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 86.91% 93.18%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.76% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.59% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.91% 91.24%
CHEMBL206 P03372 Estrogen receptor alpha 85.13% 97.64%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.02% 92.78%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.91% 97.50%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.79% 98.46%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.71% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.55% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.54% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.52% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.17% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.15% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.61% 87.38%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.19% 96.67%
CHEMBL1937 Q92769 Histone deacetylase 2 81.76% 94.75%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.61% 80.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.16% 92.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.83% 91.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.78% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.18% 92.32%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.07% 92.50%

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.
Tribulus terrestris

Cross-Links

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PubChem 72960650
LOTUS LTS0265351
wikiData Q105385841