Vitisin B

CAT: 0931-T80860-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T80860-02Size:50 mg

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CAS Number

142449-90-9

Bioactivity

Vitisin B (Compound 5), isolated from Vitis thunbergii var. taiwaniana, exhibits anti-inflammatory properties in cases of lipopolysaccharide (LPS) -induced arthritis [1].

Smiles

OC1=CC(=C2[C@@H]([C@H](OC2=C1)C3=CC=C(O)C=C3)C4=CC(O)=CC(O)=C4)[C@@H]5C=6C(O[C@H]5C7=CC=C(O)C=C7)=CC=C(/C=C/C8=C9[C@@H]([C@H](OC9=CC(O)=C8)C%10=CC=C(O)C=C%10)C%11=CC(O)=CC(O)=C%11)C6

Molecular Formula

C56H42O12

Molecular Weight

906.93

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(-)-Vitisin B

CAS Number	142449-90-9
PubChem CID	16138152
IUPAC Name	5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Molecular Formula	C56H42O12
Molecular Weight	906.9
XLogP	10
Topological Polar Surface Area	210
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Heavy Atom Count	68
Formal Charge	0
Complexity	1660

SMILES

C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O

InChI

InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1

InChIKey

WZKKRZSJTLGPHH-QGYUWUKLSA-N

Chemical Structure

2D Structure

CAS: 142449-90-9

CID: 16138152

Formula: C56H42O12

MW: 906.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	906.9
XLogP3	10
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	906.26762677
Monoisotopic Mass	906.26762677
Topological Polar Surface Area	210 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1660
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Vitisin B

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