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Weak Hepatoprotective agent-1

CAT: 0931-T80778-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80778-01Size:5 mg
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CAS Number
1807808-90-7
Bioactivity
Compound 11, labeled as a weak Hepatoprotective agent-1, is a naturally occurring substance extracted from the fruits of Arctium lappa L. It demonstrates modest hepatoprotective effects when applied at a concentration of 10 μM [1].
Smiles
[C@@H](O)([C@@]1([C@@H](CC2=CC(OC)=C(OC)C=C2)COC1=O)[H])C3=CC(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3
Molecular Formula
C27H34O12
Molecular Weight
550.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

weak Hepatoprotective agent-1
CAS Number1807808-90-7
PubChem CID122370666
IUPAC Name(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(R)-hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Molecular FormulaC27H34O12
Molecular Weight550.6
XLogP1.2
Topological Polar Surface Area174
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity784
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2[C@H](C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC
InChI
InChI=1S/C27H34O12/c1-34-16-6-4-13(9-18(16)35-2)8-15-12-37-26(33)21(15)22(29)14-5-7-17(19(10-14)36-3)38-27-25(32)24(31)23(30)20(11-28)39-27/h4-7,9-10,15,20-25,27-32H,8,11-12H2,1-3H3/t15-,20+,21-,22-,23+,24-,25+,27+/m0/s1
InChIKey
BYTMLMCPEAZVOF-WHIPURTOSA-N
Chemical Structure
2D Structure
2D structure of weak Hepatoprotective agent-1
CAS: 1807808-90-7
CID: 122370666
Formula: C27H34O12
MW: 550.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight550.6
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass550.20502652
Monoisotopic Mass550.20502652
Topological Polar Surface Area174 Ų
Heavy Atom Count39
Formal Charge0
Complexity784
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes