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2-(Hydroxymethyl)-6-[[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-yl]oxy]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 eb35360a-386e-433a-b394-e4aa41b7b995
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-(hydroxymethyl)-6-[[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-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C54H88O23/c1-23-32(59)42(76-45-40(67)37(64)34(61)25(19-56)72-45)43(77-46-41(68)38(65)35(62)26(20-57)73-46)47(70-23)74-30-10-11-49(4)27(50(30,5)21-58)8-12-51(6)28(49)9-13-54-29-16-48(2,3)14-15-53(29,22-69-54)31(17-52(51,54)7)75-44-39(66)36(63)33(60)24(18-55)71-44/h9,13,23-47,55-68H,8,10-12,14-22H2,1-7H3
InChI Key MHHVKMAUXMWTDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[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-yl]oxy]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 97.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.92% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 93.82% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.52% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.90% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.23% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.21% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.37% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.33% 97.47%
CHEMBL1937 Q92769 Histone deacetylase 2 84.19% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.97% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.84% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.40% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.97% 92.94%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.25% 92.78%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.42% 98.99%

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 micranthum

Cross-Links

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PubChem 78079754
LOTUS LTS0083655
wikiData Q105163821