Caraganaphenol A

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Description

Caraganaphenol A is a Phenols product that can be isolated from the herbs of Carex humilis Leyss[1].

CAS Number

174916-31-5

UNSPSC

12352005

Target

Others

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/caraganaphenol-a.html

Smiles

O=C(C1=CC=C(C=C1)O)[C@@H]2C3=C([C@H](C4=CC=C(C=C4)O)[C@H]2C5=CC(O)=CC(O)=C5)C(O)=CC6=C3[C@H](C7=C8[C@@H](C9=CC(O)=CC(O)=C9)[C@H](C%10=CC=C(C=C%10)O)OC8=CC(O)=C7)[C@@H](C%11=CC=C(C=C%11)O)O6

Molecular Formula

C56H42O13

Molecular Weight

922.92

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Caraganaphenol A

5-[(1S,2S,6S,7R,8S)-1-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-8-(4-hydroxybenzoyl)-2,6-bis(4-hydroxyphenyl)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-7-yl]benzene-1,3-diol has been reported in Caragana sinica with data available.

CAS Number	174916-31-5
PubChem CID	16145810
IUPAC Name	[(1S,2S,6S,7R,8S)-7-(3,5-dihydroxyphenyl)-1-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,6-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methanone
Molecular Formula	C56H42O13
Molecular Weight	922.9
XLogP	8.9
Topological Polar Surface Area	238
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Heavy Atom Count	69
Formal Charge	0
Complexity	1700

SMILES

C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC4=C3[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O

InChI

InChI=1S/C56H42O13/c57-32-9-1-26(2-10-32)45-46(30-17-36(61)21-37(62)18-30)53(54(67)27-3-11-33(58)12-4-27)52-50(45)42(66)25-44-51(52)49(56(69-44)29-7-15-35(60)16-8-29)41-23-40(65)24-43-48(41)47(31-19-38(63)22-39(64)20-31)55(68-43)28-5-13-34(59)14-6-28/h1-25,45-47,49,53,55-66H/t45-,46-,47-,49+,53+,55+,56-/m1/s1

InChIKey

OIQYJZZWQGGEBP-BURDFPQASA-N

Chemical Structure

2D Structure

CAS: 174916-31-5

CID: 16145810

Formula: C56H42O13

MW: 922.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	922.9
XLogP3	8.9
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	922.26254139
Monoisotopic Mass	922.26254139
Topological Polar Surface Area	238 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1700
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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
MBS5762024	Caraganaphenol A

Caraganaphenol A

Chemical Information

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