Basic information
- CAS
154675-18-0- Standard SMILES
COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O- InChIKey
NEBCAMAQXZIVRE-UHFFFAOYSA-N- Molecular formula
- C16H18O8
- Average molar mass
- 338.31 g/mol
- Monoisotopic mass
- 338.10016753
Overview
5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol is a tannin.
Names & identifiers
- Preferred name
- 2,2',3,3',4,4'-Hexahydroxy-1,1'-biphenyl-6,6'-dimethanol dimethyl ether
- IUPAC
- 5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol
- English name
- 2,2',3,3',4,4'-hexahydroxy-1,1'-biphenyl-6,6'-dimethanol dimethyl ether
- Molecular formula
- C16H18O8
- Molecular weight
- 338.31
Names & synonyms
154675-18-0Hhbpdde2,2',3,3',4,4'-Hexahydroxy-1,1'-biphenyl-6,6'-dimethanol dimethyl etherRefChem:241956hbdde5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triolCHEMBL59451[1,1'-Biphenyl]-2,2',3,3',4,4'-hexol,6,6'-bis(methoxymethyl)-CHEMBL437222CHEMBL537897BiomolKI_000067BiomolKI2_000071
Show more names
HBDDE, PKCalpha and PKCgamma inhibitor[1,1'-Biphenyl]-2,2',3,3',4,4'-hexol, 6,6'-bis(methoxymethyl)-
BMK1-G7BSPBio_001115KBioGR_000455KBioSS_000455orb1691619SCHEMBL1272421SCHEMBL30490630CHEBI:94660
Database identifiers
- CAS
154675-18-0- PubChem CID
- 3568
- DTXSID
DTXSID20935042- ChEMBL
CHEMBL437222、CHEMBL537897、CHEMBL59451
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 165 · 165-168℃
- storage temp.
- -20 °C · -20°C
- solubility
- 1 mg/mLwarm · ethanol: 1mg/mLwarm water: 1mg/mLDMSO: 5mg/mL
- form
- Orange solid.
- color
- Brown to khaki
- Sensitive
- Light Sensitive
- InChI
- 1S/C16H18O8/c1-23-5-7-3-9(17)13(19)15(21)11(7)12-8(6-24-2)4-10(18)14(20)16(12)22/h3-4,17-22H,5-6H2,1-2H3
- InChIKey
- NEBCAMAQXZIVRE-UHFFFAOYSA-N
- SMILES
- O(Cc1c(c(c(c(c1)O)O)O)c2c(c(c(cc2COC)O)O)O)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 1 · WGK 1
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesHBDDE, a derivative of Ellagic acid, is an isoform-selective PKCα and PKCγ inhibitor with IC50s of 43 μM and 50 μM, respectively. HBDDE shows selective for PKCα/PKCγ over PKCδ, PKCβI and PKCβII isozymes. HBDDE induces neuronal apoptosis[1][2].
Suppliers8 total
Aladdin Scientific[email protected]
United Life Science020-82099279 18988968278 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Additional notes
DefinitionChEBI: 5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol is a tannin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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