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Isobatatasin I

CAT: 0804-HY-N11974-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N11974-01Size:1 mg
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Description
Isobatatasin I is a phenanthrene derivative that can be isolated from the rhizome of safflower[1].
CAS Number
39499-84-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/isobatatasin-i.html
Solubility
10 mM in DMSO
Smiles
OC1=C(OC)C=C2C3=C(OC)C=C(OC)C=C3C=CC2=C1
Molecular Formula
C17H16O4
Molecular Weight
284.31
References & Citations
[1]Aquino R, et al. Phenanthrene derivatives from Tamus communis[J]. Biochemical systematics and ecology, 1985, 13 (3) : 251-252.|[2]Aquino R. et al. Phenanthrene derivatives from Tamus communis[J]. Biochemical systematics and ecology, 1985, 13 (3) : 251-252.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isobatatasin I

Isobatatasin I is a phenanthrol.

CAS Number39499-84-8
PubChem CID442708
IUPAC Name3,5,7-trimethoxyphenanthren-2-ol
Molecular FormulaC17H16O4
Molecular Weight284.31
XLogP4
Topological Polar Surface Area47.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity348
SMILES
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
InChI
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
InChIKey
BQUYXVYTCAIRQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isobatatasin I
CAS: 39499-84-8
CID: 442708
Formula: C17H16O4
MW: 284.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.31
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass284.10485899
Monoisotopic Mass284.10485899
Topological Polar Surface Area47.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5823693Isobatatasin I

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