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Pulchelloside II

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 29bbe0d2-77b4-4765-9f25-fc3f3a252808
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name methyl (1S,4aR,5R,6R,7R,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H26O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4-5,7-13,15-16,18-23,25H,3H2,1-2H3/t5-,7?,8+,9-,10?,11?,12?,13-,15+,16?,17+/m1/s1
InChI Key LGTHGFVYOAZGBN-XIMJSRCISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O12
Molecular Weight 422.40 g/mol
Exact Mass 422.14242626 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP -2.90

Synonyms

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70095-21-5
methyl (1S,4aR,5R,6R,7R,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
DTXSID00320755
NSC363978
NSC-363978

2D Structure

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2D Structure of Pulchelloside II

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 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.88% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 86.06% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.14% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.02% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.78% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.48% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.54% 94.33%

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.
There are no matching plants.

Cross-Links

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PubChem 339058
LOTUS LTS0074961
wikiData Q82078207