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10-[5-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 d24441d5-7c54-45a3-b217-a0b6e2898944
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C46H72O16/c1-21-10-15-46(41(55)56)17-16-44(6)23(24(46)18-21)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-40-37(62-38-34(53)32(51)30(49)22(2)58-38)36(25(48)20-57-40)61-39-35(54)33(52)31(50)26(19-47)59-39/h8,22,24-40,47-54H,1,9-20H2,2-7H3,(H,55,56)
InChI Key VXNCAFHUKMCNCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O16
Molecular Weight 881.10 g/mol
Exact Mass 880.48203620 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.78% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL5028 O14672 ADAM10 85.48% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 84.43% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.68% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.89% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.89% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.57% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.13% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%

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.
Guaiacum officinale
Larrea tridentata

Cross-Links

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PubChem 162913832
LOTUS LTS0013224
wikiData Q105298593