Protopseudohypericin

CAT: 0804-HY-N2139-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-N2139-01Size:5 mg

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Description

Protopseudohypericin, a naturally occurring naphthodianthrone, is isolated from H. perforatum. Protopseudohypericin is considered to be the biosynthetic precursor of Pseudohypericin[1][2].

CAS Number

54328-09-5

UNSPSC

12352005

Target

Others

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/protopseudohypericin.html

Solubility

10 mM in DMSO

Smiles

O=C(C1=C(O)C=C(CO)C=C1C2=C34)C3=C(O)C=C(O)C4=C5C(O)=CC(O)=C6C(C7=C(O)C=C(C)C=C7C2=C65)=O

Molecular Formula

C30H18O9

Molecular Weight

522.46

References & Citations

[1]Karioti A, et, al. Hypericins as potential leads for new therapeutics. Int J Mol Sci. 2010 Feb 4;11 (2) :562-94.|[2]Baugh SF, et, al. Simultaneous determination of protopseudohypericin, pseudohypericin, protohypericin, and hypericin without light exposure. J AOAC Int. Nov-Dec 2005;88 (6) :1607-12.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Protopseudohypericin

9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,8,10,12,14(28),15,17,19(27),20,23,25-tridecaene-7,22-dione has been reported in Hypericum perforatum with data available.

CAS Number	54328-09-5
PubChem CID	171335
IUPAC Name	9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
Molecular Formula	C30H18O9
Molecular Weight	522.5
XLogP	2.5
Topological Polar Surface Area	176
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Heavy Atom Count	39
Formal Charge	0
Complexity	1390

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)CO)C2=C1)O)O)O

InChI

InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31,34-39H,8H2,1H3

InChIKey

KBECZWWSHDRKOW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54328-09-5

CID: 171335

Formula: C30H18O9

MW: 522.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	522.5
XLogP3	2.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	522.09508215
Monoisotopic Mass	522.09508215
Topological Polar Surface Area	176 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5760822	Protopseudohypericin
371861	Protopseudohypericin discontinued

Protopseudohypericin

Chemical Information

Alternative Products

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