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Echihumiline

CAT: 0013-GTR19279271-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279271-01Size:10 mg
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Description
Echihumiline is an alkaloid that targets liver cytochrome P450 enzymes (CYP450) . It induces DNA cross-linking and oxidative stress in liver cells, which leads to liver necrosis and fibrosis. Echihumiline holds potential for research in liver diseases.
CAS Number
174285-73-5
Smiles
C (OC ([C@] ([C@@] (C) (C) O) ([C@H] (C) O) O) =O) C=1[C@]2 (N (CC[C@H]2OC (C=C (C) C) =O) CC1) [H]
Molecular Formula
C20H31NO7
Molecular Weight
397.47
Notes
For research use only.

Chemical Information

Echihumiline

Echihumiline has been reported in Echium humile with data available.

CAS Number174285-73-5
PubChem CID15286355
IUPAC Name[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular FormulaC20H31NO7
Molecular Weight397.5
XLogP0.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity680
SMILES
C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
InChI
InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1
InChIKey
XQRINBJLKOBTMI-XEQBAVFLSA-N
Chemical Structure
2D Structure
2D structure of Echihumiline
CAS: 174285-73-5
CID: 15286355
Formula: C20H31NO7
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass397.21005233
Monoisotopic Mass397.21005233
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity680
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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CatalogName
HY-N16478Echihumiline

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