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4,4,9,13,14-Pentamethyl-17-[6-methyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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 5a6a8694-1210-49bd-9e8a-008310fbba10
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 4,4,9,13,14-pentamethyl-17-[6-methyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES (Canonical) CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
SMILES (Isomeric) CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
InChI InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3
InChI Key UHWXBWBOPABGIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,4,9,13,14-Pentamethyl-17-[6-methyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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 98.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.39% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.85% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.13% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.59% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.80% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.53% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.13% 93.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.00% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 82.37% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.91% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.91% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.32% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.74% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%

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.
Hemsleya panacis-scandens

Cross-Links

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PubChem 4482414
LOTUS LTS0174792
wikiData Q105273142