Chamaejasmin

Details

• Internal ID: 513cd5a3-dbd0-476b-a3bf-6bed82b63b7c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
• InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H
• InChI Key: RNQBLQALVMHBKH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₀
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12129689 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 4.60

Synonyms

• Neochamaejasmin A
• 90411-13-5
• NSC687701
• 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• NSC687700
• CHEMBL467196
• MEGxp0_001158
• ACon1_001326
• AKOS040739875
• NSC-687701
• NCGC00180625-01
• BRD-A66224881-001-01-6
• [3,3'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-
• 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
• NCGC00180625-03!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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	98.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.83%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.22%	99.15%
CHEMBL2581	P07339	Cathepsin D	84.71%	98.95%
CHEMBL3194	P02766	Transthyretin	84.50%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.07%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	80.73%	91.49%
CHEMBL4530	P00488	Coagulation factor XIII	80.67%	96.00%

Plants that contains it

• Brackenridgea zanguebarica
• Daphne feddei
• Daphne holosericea
• Diphysa americana
• Ochna calodendron
• Ormocarpum kirkii
• Schinus molle
• Stellera chamaejasme
• Wikstroemia sikokiana

Cross-Links

• PubChem: 390362
• LOTUS: LTS0243123
• wikiData: Q104402782