Guayadequiene

Details

• Internal ID: 99ae0a65-98ba-4117-8f65-680efcc193cc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one
• SMILES (Canonical): COC1=C(C=C(C=C1)CC2=C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)CC2=C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC
• InChI: InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChI Key: ZNFNVULJMPXOPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₆
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.12598835 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 3.40

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
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.71%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.17%	92.62%
CHEMBL2535	P11166	Glucose transporter	89.66%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.21%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.19%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.49%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.12%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL5555	O00767	Acyl-CoA desaturase	87.46%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.59%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.29%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	82.47%	90.20%
CHEMBL4208	P20618	Proteasome component C5	80.78%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.28%	95.17%

Plants that contains it

• Adenia fruticosa
• Artemisia alpina
• Brandegea bigelovii
• Bupleurum salicifolium
• Corydalis gigantea
• Echinochloa esculenta
• Galium album
• Gomphostemma crinitum
• Hopea brevipetiolaris
• Maharanga bicolor
• Millettia rubiginosa
• Mosla japonica
• Neoorthocaulis floerkei
• Osteospermum hyoseroides
• Pinus massoniana
• Plagiomnium undulatum
• Podophyllum delavayi
• Rubus phoenicolasius
• Saussurea pulchella
• Sedum cepaea
• Solidago ptarmicoides
• Urbanodendron verrucosum

Cross-Links

• PubChem: 10523042
• NPASS: NPC115406
• LOTUS: LTS0247294
• wikiData: Q105380031