Structure Database (LMSD)

Common Name
Dihydroxybergamottin
Systematic Name
Synonyms
  • (R)-6',7'-Dihydroxybergamottin
LM ID
LMPK12160612
Formula
C21H24O6
Exact Mass
Calculate m/z
372.15729
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Citrus bergamia (#380129)
Magnoliopsida (#3398)
Identification of 6',7'-dihydroxybergamottin, a cytochrome P450 inhibitor, in grapefruit juice.,
Drug Metab Dispos, 1996
Pubmed ID: 8971132

String Representations

InChiKey (Click to copy)
IXZUPBUEKFXTSD-INMULRNOSA-N
InChi (Click to copy)
InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1
SMILES (Click to copy)
C1(OC/C=C(/CC[C@@H](O)C(O)(C)C)\C)=C2C(OC(=O)C=C2)=CC2=C1C=CO2

Other Databases

Wikipedia
6',7'-Dihydroxybergamottin
CHEBI ID
70475
PubChem CID
12082365

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 336.34
Topological Polar Surface Area 93.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.53
Molar Refractivity 104.67

Admin

Created at
23rd Aug 2024
Updated at
23rd Aug 2024