Inerminoside D

Details

• Internal ID: 08c2f525-8c97-4001-893d-df0200cc1e7b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C5=CC=C(C=C5)O)O)O)O
• SMILES (Isomeric): CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C5=CC=C(C=C5)O)O)O)O
• InChI: InChI=1S/C28H36O16/c1-27(37)7-6-14-15(22(34)35)9-39-24(17(14)27)44-25-20(19(32)18(31)16(8-29)42-25)43-26-21(33)28(38,11-41-26)10-40-23(36)12-2-4-13(30)5-3-12/h2-5,9,14,16-21,24-26,29-33,37-38H,6-8,10-11H2,1H3,(H,34,35)
• InChI Key: CFEHXHKHKXLAMI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₁₆
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.20033506 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -1.90

Synonyms

• 160492-63-7
• 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• DTXSID70936322
• 2'-O-(5''-O-(4-Hydroxybenozyl)apiofuranosyl)mussaenosidic acid
• 1-{[2-O-(3,4-Dihydroxy-4-{[(4-hydroxybenzoyl)oxy]methyl}oxolan-2-yl)hexopyranosyl]oxy}-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
• Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-O-(5-O-(4-hydroxybenzoyl)-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl)oxy)-7-methyl-, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

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
CHEMBL226	P30542	Adenosine A1 receptor	94.88%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.44%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.76%	94.23%
CHEMBL4208	P20618	Proteasome component C5	89.67%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.22%	94.62%
CHEMBL5255	O00206	Toll-like receptor 4	87.20%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.68%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.60%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.04%	94.97%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.57%	100.00%

Plants that contains it

• Volkameria inermis

Cross-Links

• PubChem: 190952
• LOTUS: LTS0082962
• wikiData: Q82912521