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7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-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 12bb650a-d4a8-479d-985f-a3917783de2c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CCC(=O)C6=C(OC=C6)C)C(=O)O)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CCC(=O)C6=C(OC=C6)C)C(=O)O)C)C)OC)O
InChI InChI=1S/C41H62O15/c1-20-25(13-14-50-20)28(42)12-11-27-26(40(45)46)10-9-24-15-30(29(43)19-41(24,27)5)54-34-17-32(48-7)38(22(3)52-34)56-36-18-33(49-8)39(23(4)53-36)55-35-16-31(47-6)37(44)21(2)51-35/h9,13-14,21-23,26-27,29-39,43-44H,10-12,15-19H2,1-8H3,(H,45,46)
InChI Key CWXIVYTXSLFDMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O15
Molecular Weight 794.90 g/mol
Exact Mass 794.40887127 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.88% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.01% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.90% 97.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.44% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.27% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.72% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.09% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.80% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.37% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.10% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.58% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.58% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.17% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.08% 85.14%

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.
Vincetoxicum atratum

Cross-Links

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PubChem 73091389
LOTUS LTS0094135
wikiData Q104971661