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2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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

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Internal ID cbc3c2e7-c561-428e-a8b4-9030b08b8211
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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(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(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)CO)O)OC8C(C(C(CO8)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/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h22-54,58-73H,6-21H2,1-5H3
InChI Key QOKZNLCOQRNCTQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H96O28
Molecular Weight 1229.40 g/mol
Exact Mass 1228.60881240 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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

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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 98.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.96% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.60% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.41% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.22% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 93.21% 95.93%
CHEMBL204 P00734 Thrombin 93.13% 96.01%
CHEMBL233 P35372 Mu opioid receptor 93.09% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 93.00% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.34% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.97% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.54% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.24% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.64% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.47% 95.36%
CHEMBL4581 P52732 Kinesin-like protein 1 89.43% 93.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.63% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.28% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.68% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.00% 98.05%
CHEMBL206 P03372 Estrogen receptor alpha 86.59% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 85.89% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.08% 92.94%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.26% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.21% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.04% 92.88%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.96% 92.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.31% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.12% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.66% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.86% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.74% 91.24%
CHEMBL220 P22303 Acetylcholinesterase 81.54% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.23% 97.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.89% 82.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.44% 98.46%
CHEMBL1871 P10275 Androgen Receptor 80.38% 96.43%

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.
Brunfelsia grandiflora
Capsicum annuum
Chlorophytum borivilianum
Solanum nigrum

Cross-Links

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PubChem 72993331
LOTUS LTS0160792
wikiData Q105224966