GnemontaninE

Details

• Internal ID: 78268f77-f9b5-486c-b12b-b0059dbee403
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: (1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(C(C3=C2C(=CC(=C3)O)O)C(C4=CC(=C(C=C4)O)OC)O)C5=CC(=CC(=C5)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@H](C4=CC(=C(C=C4)O)OC)O)C5=CC(=CC(=C5)O)O)O
• InChI: InChI=1S/C30H28O9/c1-38-24-9-14(3-5-21(24)34)26-27(16-7-17(31)11-18(32)8-16)29(20-12-19(33)13-23(36)28(20)26)30(37)15-4-6-22(35)25(10-15)39-2/h3-13,26-27,29-37H,1-2H3/t26-,27-,29-,30+/m1/s1
• InChI Key: WYHOIPCIJQFCKG-OQGMSKNBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₉
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.17333247 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.90

Synonyms

• GnemontaninE
• Gnemontanin E

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	98.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.77%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.10%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.33%	85.14%
CHEMBL4208	P20618	Proteasome component C5	90.36%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.72%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.65%	93.40%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL3194	P02766	Transthyretin	87.62%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	86.94%	100.00%
CHEMBL3438	Q05513	Protein kinase C zeta	86.49%	88.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.08%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.15%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.96%	92.94%

Plants that contains it

• Gnetum hainanense

Cross-Links

• PubChem: 5317787
• LOTUS: LTS0154824
• wikiData: Q105322212