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Epimedonin I

CAT: 0804-HY-N9669Size: 1 EachDry Ice: NoHazardous: No
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Description
Epimedonin I is a natural product[1].
CAS Number
2222285-83-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/epimedonin-i.html
Smiles
CC(C)(O)[C@H](O)CC1=C2C(C(C=C(O2)OC3=CC=C(C=C3)O)=O)=C(C=C1OC)O
Molecular Formula
C21H22O8
Molecular Weight
402.39
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Epimedonin I
CAS Number2222285-83-6
PubChem CID145949166
IUPAC Name8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one
Molecular FormulaC21H22O8
Molecular Weight402.4
XLogP2.7
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity610
SMILES
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC)O)O
InChI
InChI=1S/C21H22O8/c1-21(2,26)17(25)8-13-16(27-3)9-14(23)19-15(24)10-18(29-20(13)19)28-12-6-4-11(22)5-7-12/h4-7,9-10,17,22-23,25-26H,8H2,1-3H3/t17-/m1/s1
InChIKey
HMAXHMGOPUQMEH-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Epimedonin I
CAS: 2222285-83-6
CID: 145949166
Formula: C21H22O8
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP32.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass402.13146766
Monoisotopic Mass402.13146766
Topological Polar Surface Area126 Ų
Heavy Atom Count29
Formal Charge0
Complexity610
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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