6alpha-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester

Details

• Internal ID: 4b951864-51ab-47b0-9f6d-5ebe70c33f57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3
• InChI Key: WSGPLSDARZNMCW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₁₁
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.13186158 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -3.50

Synonyms

• Compound NP-015875
• ACon1_001823
• AKOS040738706
• NCGC00180103-01
• FT-0775711
• NCGC00180103-03!methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	95.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.21%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.67%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.27%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%

Plants that contains it

• Cordiera macrophylla
• Feretia apodanthera
• Galium mollugo
• Gardenia jasminoides
• Genipa americana
• Lamium amplexicaule
• Oldenlandia corymbosa
• Oldenlandia herbacea var. herbacea
• Paederia foetida
• Randia armata
• Rhododendron latoucheae
• Rothmannia globosa
• Scleromitrion tenelliflorum
• Spermacoce latifolia
• Spermacoce verticillata

Cross-Links

• PubChem: 3515876
• LOTUS: LTS0053773
• wikiData: Q104200585