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10-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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 26efd348-8ffe-4ae5-afb3-87b88921f292
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)O)C)C)C)O)OC9CC(C(C(C9O)O)O)CO)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)O)C)C)C)O)OC9CC(C(C(C9O)O)O)CO)C)O)O)O)O
InChI InChI=1S/C53H84O19/c1-23-11-16-53(48(64)65)18-17-51(7)27(28(53)19-23)9-10-32-50(6)14-13-33(49(4,5)31(50)12-15-52(32,51)8)70-47-44(42(29(55)22-66-47)69-30-20-26(21-54)36(58)39(61)37(30)59)72-46-41(63)43(35(57)25(3)68-46)71-45-40(62)38(60)34(56)24(2)67-45/h9,24-26,28-47,54-63H,1,10-22H2,2-8H3,(H,64,65)
InChI Key CTAXKXXRTUTPCW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O19
Molecular Weight 1025.20 g/mol
Exact Mass 1024.56068045 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.54% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.46% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.15% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.75% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.68% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.13% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.24% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL5028 O14672 ADAM10 85.69% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.59% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 81.74% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.98% 99.17%

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

Cross-Links

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PubChem 163045417
LOTUS LTS0102076
wikiData Q104969684