[5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-dihydroxybenzoate

Details

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Internal ID aa95ff31-37bb-4620-882e-98de91a19522
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name [5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-dihydroxybenzoate
SMILES (Canonical) C1=COC(C2C1C(C=C2COC(=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) C1=COC(C2C1C(C=C2COC(=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C22H26O12/c23-7-15-17(27)18(28)19(29)22(33-15)34-21-16-10(6-13(25)11(16)3-4-31-21)8-32-20(30)9-1-2-12(24)14(26)5-9/h1-6,11,13,15-19,21-29H,7-8H2
InChI Key LNWDBCZJPZTNQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26O12
Molecular Weight 482.40 g/mol
Exact Mass 482.14242626 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP -1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-dihydroxybenzoate

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 99.00% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 90.58% 91.49%
CHEMBL3194 P02766 Transthyretin 90.13% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.60% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 87.53% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.52% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.51% 94.73%
CHEMBL3891 P07384 Calpain 1 85.31% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL4208 P20618 Proteasome component C5 80.50% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.24% 95.56%

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.
Buddleja crispa

Cross-Links

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PubChem 162964129
LOTUS LTS0190784
wikiData Q104956241