Cochinchinenin B

Details

• Internal ID: df690907-09de-446a-bb6c-1296cf625a2a
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
• SMILES (Canonical): COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)OC
• InChI: InChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3
• InChI Key: QFWXEYRQNKRQDH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₇
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23045342 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.60

Synonyms

• C83SC7337B
• 956103-77-8
• (+)-3-(5-(3-(4-Hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)-2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone
• 1-Propanone, 3-(5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)-2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-, (+)-
• 3-(5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)-2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
• 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
• 3-{5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl}-1-(4-hydroxyphenyl)propan-1-one
• RefChem:127307
• UNII-C83SC7337B
• CHEMBL254648
• BDBM50222763
• 1-[5-(2,4-dimethoxy-4-hydroxydihydrochalconyl)]-1-(4-hydroxyphenyl)-3-(2-methoxy-4-hydroxyphenyl)propane

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
CHEMBL204	P00734	Thrombin	12300 nM	IC50	PMID: 24571273

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL2535	P11166	Glucose transporter	93.73%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	93.72%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.03%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.44%	91.19%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.38%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.95%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	82.59%	93.31%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.59%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.49%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.33%	89.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.10%	85.00%

Plants that contains it

• Dracaena cochinchinensis

Cross-Links

• PubChem: 23634523
• NPASS: NPC471523
• ChEMBL: CHEMBL254648
• LOTUS: LTS0026042
• wikiData: Q105219831