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2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[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-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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

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Internal ID 3120ac71-c6a2-47ea-b278-36c5f90b2d08
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[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-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)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)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
InChI InChI=1S/C58H98O29/c1-22(20-77-51-45(72)40(67)36(63)30(16-59)80-51)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-53-48(75)44(71)49(33(19-62)83-53)85-55-50(86-54-47(74)42(69)38(65)32(18-61)82-54)43(70)39(66)34(84-55)21-78-52-46(73)41(68)37(64)31(17-60)81-52/h22-55,59-75H,6-21H2,1-5H3
InChI Key SFMHJDIJYHLIGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H98O29
Molecular Weight 1259.40 g/mol
Exact Mass 1258.61937708 g/mol
Topological Polar Surface Area (TPSA) 455.00 Ų
XlogP -3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[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-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.22% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.57% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.51% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.21% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL233 P35372 Mu opioid receptor 92.99% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 92.89% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.33% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.31% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.32% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 91.15% 93.18%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.11% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 90.36% 97.79%
CHEMBL1871 P10275 Androgen Receptor 90.27% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.87% 95.36%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.46% 97.29%
CHEMBL4302 P08183 P-glycoprotein 1 86.82% 92.98%
CHEMBL220 P22303 Acetylcholinesterase 86.66% 94.45%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.66% 92.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.53% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.75% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.50% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.17% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.15% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.13% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.30% 98.46%
CHEMBL206 P03372 Estrogen receptor alpha 83.97% 97.64%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.19% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.89% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.81% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.70% 97.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.24% 92.32%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.82% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.46% 96.38%

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.
Yucca filamentosa

Cross-Links

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PubChem 162962007
LOTUS LTS0185322
wikiData Q105251868