3-(4-hydroxyphenyl)-9-methoxy-4a,5,6,10b-tetrahydro-3H-benzo[f]chromen-8-ol

Details

• Internal ID: a7ba68d1-a1bb-404a-8a1b-f4774977d44d
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 3-(4-hydroxyphenyl)-9-methoxy-4a,5,6,10b-tetrahydro-3H-benzo[f]chromen-8-ol
• SMILES (Canonical): COC1=C(C=C2CCC3C(C2=C1)C=CC(O3)C4=CC=C(C=C4)O)O
• SMILES (Isomeric): COC1=C(C=C2CCC3C(C2=C1)C=CC(O3)C4=CC=C(C=C4)O)O
• InChI: InChI=1S/C20H20O4/c1-23-20-11-16-13(10-17(20)22)4-8-19-15(16)7-9-18(24-19)12-2-5-14(21)6-3-12/h2-3,5-7,9-11,15,18-19,21-22H,4,8H2,1H3
• InChI Key: YGXXFSKCHMIRPK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.60

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	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.14%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.35%	92.94%
CHEMBL242	Q92731	Estrogen receptor beta	93.06%	98.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.99%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.96%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	90.05%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.52%	94.45%
CHEMBL3438	Q05513	Protein kinase C zeta	87.94%	88.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.75%	89.62%
CHEMBL4208	P20618	Proteasome component C5	82.74%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.33%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%

Plants that contains it

• Musa acuminata

Cross-Links

• PubChem: 85413490
• LOTUS: LTS0232407
• wikiData: Q27225239