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Pectolinarin 25mg

CAT: 0628-A14686-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14686-25Size:25 mg
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CAS Number
28978-02-1

Chemical Information

Pectolinarin

Pectolinarin is a disaccharide derivative that consists of pectolinarigenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antioxidant, an antineoplastic agent, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a dimethoxyflavone, a rutinoside, a monohydroxyflavanone, a glycosyloxyflavone and a disaccharide derivative. It is functionally related to a pectolinarigenin.

CAS Number28978-02-1
PubChem CID168849
IUPAC Name5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC29H34O15
Molecular Weight622.6
XLogP-0.5
Topological Polar Surface Area223
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1000
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
InChIKey
DUXQKCCELUKXOE-CBBZIXHGSA-N
Chemical Structure
2D Structure
2D structure of Pectolinarin
CAS: 28978-02-1
CID: 168849
Formula: C29H34O15
MW: 622.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.6
XLogP3-0.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass622.18977037
Monoisotopic Mass622.18977037
Topological Polar Surface Area223 Ų
Heavy Atom Count44
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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