(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

Details

• Internal ID: 0fa87ca9-9b2a-4a0b-a99a-1b56312bec1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
• SMILES (Canonical): CC1C(CC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@H]1[C@@H](OC=C2C=O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• InChI: InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8+,9-,10+,11-,12+,13-,14-,15-,16-/m0/s1
• InChI Key: OYOXNRVULYNDRW-QBOHEVTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₉
• Molecular Weight: 360.36 g/mol
• Exact Mass: 360.14203234 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -1.80

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.04%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.91%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.05%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.54%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.36%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.70%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.14%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.69%	96.00%

Plants that contains it

• Campsis grandiflora

Cross-Links

• PubChem: 162928373
• LOTUS: LTS0232681
• wikiData: Q105203472