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3′,5-Dihydroxy-4′,6,7-trimethoxyflavanone

CAT: 0931-T83366-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T83366-01Size:5 mg
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CAS Number
90850-99-0
Bioactivity
3′,5-Dihydroxy-4′,6,7-trimethoxyflavanone, a natural product isolated from the fruits of Vitex rotundifolia, exhibits potent cytotoxic activity against A549 and HepG-2 cell lines [1].
Smiles
OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(OC)C=C3)=CC(OC)=C1OC
Molecular Formula
C18H18O7
Molecular Weight
346.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone

(2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone has been reported in Vitex negundo, Vitex rotundifolia, and Eupatorium semiserratum with data available.

CAS Number90850-99-0
PubChem CID44566966
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one
Molecular FormulaC18H18O7
Molecular Weight346.3
XLogP2.7
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity470
SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
InChI
InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3/t13-/m0/s1
InChIKey
PSQNZFFDWLQECV-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone
CAS: 90850-99-0
CID: 44566966
Formula: C18H18O7
MW: 346.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.3
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass346.10525291
Monoisotopic Mass346.10525291
Topological Polar Surface Area94.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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