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2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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 81db8107-f77a-4213-b16f-a8a880f8c9d9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
InChI InChI=1S/C53H90O23/c1-22(2)10-9-14-52(7,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(57)20-69-45)31-13-15-51(6)23-11-12-30-49(3,4)44(25(56)17-50(30,5)24(23)16-32(58)53(31,51)8)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-54)71-46/h10,23-48,54-68H,9,11-21H2,1-8H3
InChI Key NZXNJMVGDPUWMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H90O23
Molecular Weight 1095.30 g/mol
Exact Mass 1094.58728911 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.13% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.63% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 95.01% 97.64%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.71% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.06% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.10% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.89% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.52% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.01% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.75% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.41% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.62% 97.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.52% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 89.46% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.38% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.90% 96.38%
CHEMBL233 P35372 Mu opioid receptor 87.81% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.26% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.78% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.31% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.10% 91.03%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.75% 97.53%
CHEMBL1951 P21397 Monoamine oxidase A 85.49% 91.49%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.34% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.50% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.39% 85.14%
CHEMBL228 P31645 Serotonin transporter 83.93% 95.51%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.60% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.31% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.67% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.22% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.78% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.62% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 81.56% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.26% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.81% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.37% 82.50%
CHEMBL5957 P21589 5'-nucleotidase 80.04% 97.78%

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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 163084561
LOTUS LTS0135999
wikiData Q105188507