[(2R,3S,4S,5R,6R)-6-[[(3R,3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 389367d2-44aa-40e0-9bd8-08753815b65d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1CC2C(C1(CO)O)C(C(=O)O2)COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@@H]([C@@]1(CO)O)[C@@H](C(=O)O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C25H32O12/c1-12-8-16-19(25(12,33)11-26)15(23(32)36-16)9-35-24-22(31)21(30)20(29)17(37-24)10-34-18(28)7-4-13-2-5-14(27)6-3-13/h2-7,12,15-17,19-22,24,26-27,29-31,33H,8-11H2,1H3/b7-4+/t12-,15-,16-,17+,19-,20+,21-,22+,24+,25-/m0/s1
• InChI Key: IWCWCYABXSEJSH-HKIYPJGUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₂
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18937645 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -0.90

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	98.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.18%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.31%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.07%	97.79%
CHEMBL1951	P21397	Monoamine oxidase A	86.23%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.02%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.63%	89.62%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.64%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.29%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.68%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.48%	91.71%
CHEMBL2581	P07339	Cathepsin D	82.03%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.55%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.35%	94.80%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.85%	85.00%

Plants that contains it

• Verbena brasiliensis

Cross-Links

• PubChem: 162821196
• LOTUS: LTS0208600
• wikiData: Q105121497