Broussochalcone B

HCID 6450879

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Basic information

CAS: 28448-85-3
Standard SMILES: CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O
InChIKey: BLZGPHNVMRXDCB-UXBLZVDNSA-N
Molecular formula: C20H20O4
Average molar mass: 324.4 g/mol
Monoisotopic mass: 324.13615912

Overview

Bavachalcone is a member of chalcones.

Names & identifiers

Preferred name: Broussochalcone B
IUPAC: (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
English name: Bavachalcone
Molecular formula: C20H20O4
Molecular weight: 324.37

Names & synonyms

broussochalcone B(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneRefChem:1080191Bavachalcone28448-85-3MFCD18427734(2E)-1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl)-3-(4-hydroxy-phenyl)-propenone(E)-1-[2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenoneBavachalcone, >98%

Show more names

BroussochalconeBavachalcone-RMRoussochalcone BBavachalcone USP/EP/BPBavachalcone, 10 mM in DMSO

Bavachalcone [M+H]+Bavachalcone (Standard)(E)-1-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-oneCHEMBL464428orb1218226orb1303438orb3139514SCHEMBL1576619

Database identifiers

CAS: 28448-85-3
PubChem CID: 6450879
DTXSID: DTXSID401317977
ChEMBL: CHEMBL464428
ChEBI: CHEBI:187324
Nikkaji: J16.995A、J3.588.291J

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 470

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]

Physicochemical properties

Melting point: 168 · 168-169℃
Boiling point: 549.6 · 549.6±50.0 °C(Predicted)
Density: 1.243 · 1.243
storage temp.: -20 °C · Store at -20°C
solubility: DMSO: soluble
form: powder
pka: 7.58 · 7.58±0.50(Predicted)
color: Yellow-orange
Major Application: food and beverages
InChI: InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
InChIKey: BLZGPHNVMRXDCB-UXBLZVDNSA-N
SMILES: C(C1=CC(C/C=C(/C)\C)=C(O)C=C1O)(=O)/C=C/C1=CC=C(O)C=C1
CAS DataBase Reference: 28448 · 28448-85-3
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 2 items

DescriptionBavachalcone has biological activities such as dilating blood vessels, increasing myocardial contractility, antibacterial, antitumor, estrogen-like, and treating vitiligo.

UsesBavachalcone soluble liquid can be used on rice, apples and various vegetables, and can also be used to prevent and control tomato mosaic virus disease, soybean mosaic virus disease, tobacco mosaic virus disease and other important plant diseases.

Suppliers100 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

Additional notes

DefinitionChEBI: Bavachalcone is a member of chalcones.

Related reactions

1 records

New reaction record

HRID 1582722As productuspto-grants-2004_05

Compound notes

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