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Ophiopogonanone B

CAT: 0804-HY-N6060Size: 1 EachDry Ice: NoHazardous: No
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Description
Ophiopogonanone B is a homoisoflavone (compound 8) with an IC50 value of 15.42 μM for cytotoxicity against human lung cancer A5A9 cell line[1].
CAS Number
1316759-83-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ophiopogonanone-b.html
Smiles
O=C1C2=C(O)C(C)=C(O)C=C2OC[C@H]1CC3=CC=C(OC)C=C3
Molecular Formula
C18H18O5
Molecular Weight
314.33
References & Citations
[1]CX Zhou, et al. "Homoisoflavonoids from Ophiopogon japonicus." Helvetica Chimica Acta 96.7 (2013) : 1397-1405.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ophiopogonanone B
CAS Number1316759-83-7
PubChem CID53468064
IUPAC Name(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
Molecular FormulaC18H18O5
Molecular Weight314.3
XLogP3.5
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity418
SMILES
CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)OC)O
InChI
InChI=1S/C18H18O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8,12,19-20H,7,9H2,1-2H3/t12-/m1/s1
InChIKey
OOHKTNVQRTUZRS-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Ophiopogonanone B
CAS: 1316759-83-7
CID: 53468064
Formula: C18H18O5
MW: 314.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.3
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass314.11542367
Monoisotopic Mass314.11542367
Topological Polar Surface Area76 Ų
Heavy Atom Count23
Formal Charge0
Complexity418
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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