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3-epi-Padmatin

CAT: 0804-HY-N11481-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N11481-01Size:1 mg
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Description
3-epi-Padmatin is a natural product that can be isolated from Inula graveolens[1].
CAS Number
140694-62-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/3-epi-padmatin.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(O)C=C(OC)C=C2O[C@H](C3=CC(O)=C(C=C3)O)[C@@H]1O
Molecular Formula
C16H14O7
Molecular Weight
318.28
References & Citations
[1]Sevil O. A eudesmanolide and other constituents fromInula graveolens. Phytochemistry, 1992, 31 (1) : 195-197.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-epi-Padmatin

(2R)-2,3-Dihydro-2alpha-(3,4-dihydroxyphenyl)-3alpha,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one has been reported in Dittrichia graveolens with data available.

CAS Number140694-62-8
PubChem CID11472604
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
Molecular FormulaC16H14O7
Molecular Weight318.28
XLogP1.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity442
SMILES
COC1=CC(=C2C(=C1)O[C@@H]([C@@H](C2=O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16-/m1/s1
InChIKey
MRPJBTFHICBFNE-HZPDHXFCSA-N
Chemical Structure
2D Structure
2D structure of 3-epi-Padmatin
CAS: 140694-62-8
CID: 11472604
Formula: C16H14O7
MW: 318.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.28
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass318.07395278
Monoisotopic Mass318.07395278
Topological Polar Surface Area116 Ų
Heavy Atom Count23
Formal Charge0
Complexity442
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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