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3'-Deoxy-4-O-methylsappanol

CAT: 0931-TN2923-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2923-01Size:1 mg
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CAS Number
112408-68-1
Target
Tyrosinase
Related Pathways
Proteases/Proteasome
Bioactivity
'3'-Deoxy-4-O-methylsappanol exhibits moderate cytotoxicity against cultured human melanoma HMV-II cells, with an IC50 value of 872.0 μM ± [2.4].
Smiles
O(C)[C@H]1C=2C(OC[C@@]1(CC3=CC=C(O)C=C3)O)=CC(O)=CC2
Molecular Formula
C17H18O5
Molecular Weight
302.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3'-Deoxy-4-O-methylsappanol

3'-Deoxy-4-O-methylsappanol has been reported in Biancaea sappan and Biancaea decapetala with data available.

CAS Number112408-68-1
PubChem CID13846680
IUPAC Name(3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Molecular FormulaC17H18O5
Molecular Weight302.32
XLogP1.8
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity368
SMILES
CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17+/m0/s1
InChIKey
NRDMATSOBGRQDO-DLBZAZTESA-N
Chemical Structure
2D Structure
2D structure of 3'-Deoxy-4-O-methylsappanol
CAS: 112408-68-1
CID: 13846680
Formula: C17H18O5
MW: 302.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.32
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass302.11542367
Monoisotopic Mass302.11542367
Topological Polar Surface Area79.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity368
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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