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Holanamine

CAT: 0013-GTR19242169-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242169-02Size:50 mg
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Description
Holanamine is a non-competitive inhibitor of Leishmania donovani topoisomerase IB (LdTop1B), exerting its antileishmanial activity via hydrogen bonding and hydrophobic interactions with the enzyme's large subunit. This small molecule is a useful research tool for studying leishmaniasis pathogenesis and validating LdTop1B as a drug target in both in vitro and in vivo experimental models.
CAS Number
6869-29-0
Smiles
C[C@H]1[C@@]2 ([C@@]3 ([C@] ([C@]4 ([C@] ([C@H] (O) C3) ([C@]5 (C) C (CC4) =CC (=O) C=C5) [H]) [H]) (CC2) [H]) C=N1) [H]
Molecular Formula
C21H27NO2
Molecular Weight
325.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Holanamine
CAS Number6869-29-0
PubChem CID76308534
IUPAC Name(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
Molecular FormulaC21H27NO2
Molecular Weight325.4
XLogP2.2
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity692
SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C=N1
InChI
InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1
InChIKey
IRJULQGCGHNQDS-RSOCUBRASA-N
Chemical Structure
2D Structure
2D structure of Holanamine
CAS: 6869-29-0
CID: 76308534
Formula: C21H27NO2
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass325.204179104
Monoisotopic Mass325.204179104
Topological Polar Surface Area49.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity692
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

Alternative Products

CatalogName
T202380-01Holanamine

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