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2-[2-[[17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 15394591-a626-4883-87b2-a847907e78cb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[[17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CCCCOC1C(CC(O1)C=C(C)C)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)O
SMILES (Isomeric) CCCCOC1C(CC(O1)C=C(C)C)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)O
InChI InChI=1S/C51H86O17/c1-10-11-20-61-46-51(60,22-27(64-46)21-25(2)3)29-14-18-49(8)28(29)12-13-33-48(7)17-16-34(47(5,6)32(48)15-19-50(33,49)9)66-45-42(68-44-40(59)38(57)35(54)26(4)63-44)41(37(56)31(23-52)65-45)67-43-39(58)36(55)30(53)24-62-43/h21,26-46,52-60H,10-20,22-24H2,1-9H3
InChI Key XCYYAAAJROIVTP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O17
Molecular Weight 971.20 g/mol
Exact Mass 970.58650127 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 4.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 97.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.13% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.92% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.66% 91.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.74% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.18% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.10% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.07% 98.95%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 90.91% 95.52%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.76% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.22% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.05% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.85% 97.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.62% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.45% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.50% 99.17%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 87.96% 91.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.15% 96.77%
CHEMBL202 P00374 Dihydrofolate reductase 86.86% 89.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.53% 95.89%
CHEMBL3589 P55263 Adenosine kinase 86.10% 98.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.69% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.64% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.63% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.42% 95.36%
CHEMBL5255 O00206 Toll-like receptor 4 83.90% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.62% 97.36%
CHEMBL4302 P08183 P-glycoprotein 1 83.32% 92.98%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.20% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.87% 96.21%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.52% 80.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.41% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.15% 89.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.45% 93.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.35% 95.83%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.24% 92.32%
CHEMBL242 Q92731 Estrogen receptor beta 80.12% 98.35%

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 75993197
LOTUS LTS0238236
wikiData Q105325565