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9-(Hydroxymethyl)-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-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 55f4edd1-9527-4e15-af83-10c7bf950d0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-(hydroxymethyl)-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(=O)C7(C5CC(CC7)(C)C)CO6)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(=O)C7(C5CC(CC7)(C)C)CO6)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C48H76O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-27,29-41,49-51,53-59H,8,10-12,14-21H2,1-7H3
InChI Key RWNLQRNNUHRXCZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-(Hydroxymethyl)-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-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 98.94% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 94.42% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.57% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.16% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.61% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.00% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.55% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 86.69% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.84% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.39% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.29% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.20% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.03% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 80.05% 94.45%

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.
Clinopodium vulgare

Cross-Links

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PubChem 85246671
LOTUS LTS0189658
wikiData Q105246624