[4,5-Dihydroxy-2-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-6-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: e24625bb-feed-4f19-afb5-86c585e5cd8b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [4,5-dihydroxy-2-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-6-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)OC(=O)C=CC5=CC(=C(C=C5)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)OC(=O)C=CC5=CC(=C(C=C5)OC)O)O)O
• InChI: InChI=1S/C31H40O16/c1-13-23(36)26(39)28(46-21(35)6-4-14-3-5-18(41-2)17(34)9-14)31(43-13)44-19-10-15(11-32)22-16(19)7-8-42-29(22)47-30-27(40)25(38)24(37)20(12-33)45-30/h3-10,13,16,19-20,22-34,36-40H,11-12H2,1-2H3
• InChI Key: VMKDGEXOTBXACB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₆
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.23163518 g/mol
• Topological Polar Surface Area (TPSA): 244.00 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	99.29%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.63%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.80%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.96%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.76%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL3194	P02766	Transthyretin	91.33%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.61%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.65%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.47%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.05%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.97%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	83.04%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.52%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.41%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.93%	80.78%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.88%	98.00%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Verbascum nigrum

Cross-Links

• PubChem: 75061254
• LOTUS: LTS0205076
• wikiData: Q105289028