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Isorhamnetin-3-O-robinobioside

CAT: 0013-GTR19279184-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Berkeleyamide B is a dual inhibitor of metalloproteinase-3 (MMP-3) and caspase-1. It shows potential for research in cancer and inflammatory diseases, such as rheumatoid arthritis.
CAS Number
107740-46-5
Smiles
O (C1=C (OC=2C (C1=O) =C (O) C=C (O) C2) C3=CC (OC) =C (O) C=C3) [C@@H]4O[C@H] (CO[C@H]5[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O5) [C@H] (O) [C@H] (O) [C@H]4O
Molecular Formula
C28H32O16
Molecular Weight
624.55
Notes
For research use only.

Chemical Information

Isorhamnetin 3-O-robinoside

isorhamnetin 3-robinobioside has been reported in Lysimachia davurica, Lysimachia vulgaris, and other organisms with data available.

CAS Number107740-46-5
PubChem CID5487249
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,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 FormulaC28H32O16
Molecular Weight624.5
XLogP-1
Topological Polar Surface Area255
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1040
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(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1
InChIKey
UIDGLYUNOUKLBM-ZLADREHTSA-N
Chemical Structure
2D Structure
2D structure of Isorhamnetin 3-O-robinoside
CAS: 107740-46-5
CID: 5487249
Formula: C28H32O16
MW: 624.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.5
XLogP3-1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass624.16903493
Monoisotopic Mass624.16903493
Topological Polar Surface Area255 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
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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