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Herpetone

CAT: 0013-GTR19183447Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183447Size:5 mg
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Description
Herpetone demonstrates hepatoprotective properties against CCl4-induced cytotoxicity and exhibits anti-hepatitis B virus (HBV) activity. This small molecule is a candidate for research in hepatology and virology, applicable in both in vitro and in vivo models of liver injury and viral infection.
CAS Number
951677-22-8
Field of Research
Infectious Disease & Virology
Smiles
[H][C@]12CO[C@] ([H]) (c3cc (CC (=O) c4ccc (O) c (OC) c4) c (O) c (OC) c3) [C@@]1 ([H]) CO[C@]2 ([H]) c1ccc (O) c (OC) c1
Molecular Formula
C29H30O9
Molecular Weight
522.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Herpetone

2-{5-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-1-(4-hydroxy-3-methoxyphenyl)ethanone has been reported in Herpetospermum pedunculosum with data available.

CAS Number951677-22-8
PubChem CID102004856
IUPAC Name2-[5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
Molecular FormulaC29H30O9
Molecular Weight522.5
XLogP3.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity794
SMILES
COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20-,28+,29+/m0/s1
InChIKey
NKRVXSJMQLQTTM-UGOBFYTOSA-N
Chemical Structure
2D Structure
2D structure of Herpetone
CAS: 951677-22-8
CID: 102004856
Formula: C29H30O9
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass522.18898253
Monoisotopic Mass522.18898253
Topological Polar Surface Area124 Ų
Heavy Atom Count38
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5760461Herpetone
371532Herpetone discontinued

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