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2-[2-[[2,21-Dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 798cdc95-b02a-42f5-bc15-302422c9458f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[[2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(C(C7)O)(C)C)CO6)O)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(C7(C5CC(C(C7)O)(C)C)CO6)O)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/C48H78O19/c1-21-30(54)37(66-39-35(59)33(57)31(55)22(17-49)63-39)38(67-40-36(60)34(58)32(56)23(18-50)64-40)41(62-21)65-29-10-11-43(4)24(44(29,5)19-51)8-12-45(6)25(43)9-13-48-26-14-42(2,3)27(52)16-47(26,20-61-48)28(53)15-46(45,48)7/h9,13,21-41,49-60H,8,10-12,14-20H2,1-7H3
InChI Key SIDXJFKVDZICLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[2,21-Dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.38% 97.36%
CHEMBL1951 P21397 Monoamine oxidase A 91.40% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.85% 97.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.71% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.59% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.43% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 84.51% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 83.24% 98.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.04% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.48% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.01% 93.04%

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 73109658
LOTUS LTS0184235
wikiData Q105253688