(2S,8R)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one

Details

• Internal ID: 5f3f426c-bd1d-4563-a3e8-799b30809195
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (2S,8R)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC3=C2OC(CC3=O)C4=C(C=C(C=C4)O)O)O
• SMILES (Isomeric): CC(C)([C@H]1CC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O
• InChI: InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18+/m0/s1
• InChI Key: JXVOAHGNNBAJCD-ZWKOTPCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.20

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1978	P11511	Cytochrome P450 19A1	100 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	94.14%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.03%	90.93%
CHEMBL217	P14416	Dopamine D2 receptor	89.99%	95.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.36%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.27%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.91%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	88.81%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.23%	85.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.09%	85.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.50%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.25%	93.56%
CHEMBL2535	P11166	Glucose transporter	84.02%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.87%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.12%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.45%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	81.05%	97.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.61%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.17%	95.78%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 162984601
• LOTUS: LTS0250944
• wikiData: Q105136823