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1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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 fe95fe41-a9fb-4e3b-bd38-7c400176e4cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)OC9C(C(C(C(O9)CO)O)O)O)C)C2C1C)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)OC9C(C(C(C(O9)CO)O)O)O)C)C2C1C)C)C(=O)O
InChI InChI=1S/C54H88O26/c1-20-9-10-54(49(71)72)12-11-52(5)22(30(54)21(20)2)7-8-29-50(3)13-24(75-47-41(69)37(65)33(61)27(17-57)78-47)44(80-48-42(70)38(66)34(62)28(18-58)79-48)51(4,19-73-45-39(67)35(63)31(59)25(15-55)76-45)43(50)23(14-53(29,52)6)74-46-40(68)36(64)32(60)26(16-56)77-46/h7,20-21,23-48,55-70H,8-19H2,1-6H3,(H,71,72)
InChI Key TZGVFIUHMSTOAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O26
Molecular Weight 1153.30 g/mol
Exact Mass 1152.55638291 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP -2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.20% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.88% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.62% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.49% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 87.36% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.03% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.32% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.54% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.14% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.02% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.85% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%

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.
Centella asiatica

Cross-Links

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PubChem 162958695
LOTUS LTS0131104
wikiData Q105268137