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Rohitukine

CAT: 0013-GTR19196551-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196551-02Size:50 mg
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Description
Rohitukine is a multi-target small molecule with anticancer properties, acting via gastrin antagonism and H (+) /K (+) -ATPase inhibition to modulate apoptosis. It is also studied for its antiadipogenic, antidyslipidemic, and antileishmanial activities in various in vitro and in vivo research models.
CAS Number
71294-60-5
Smiles
OC=1C (=C2C (=C (O) C1) C (=O) C=C (C) O2) [C@@H]3[C@H] (O) CN (C) CC3
Molecular Formula
C16H19NO5
Molecular Weight
305.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rohitukine

Rohitukine is a member of the class of chromones that is 4H-chromen-4-one in which the hydrogens at positions 2,5,7 and 8 are replaced by methyl, hydroxy, hydroxy, and (3S,4R)-3-hydroxy-1-methylpiperidin-4-yl groups, respectively. It is an alkaloid initially isolated from Amoora rohituka and is a precursor of the anti-cancer compound flavopiridol. It has a role as an antineoplastic agent, an anticholesteremic drug, an anti-ulcer drug, an anti-inflammatory agent, an antileishmanial agent, a plant metabolite, a fungal metabolite and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is an alkaloid, a member of chromones, a member of resorcinols, a hydroxypiperidine and a tertiary amino compound.

CAS Number71294-60-5
PubChem CID13422573
IUPAC Name5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Molecular FormulaC16H19NO5
Molecular Weight305.32
XLogP1.4
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity479
SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C
InChI
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1
InChIKey
MOCVYVBNJQIVOV-TVQRCGJNSA-N
Chemical Structure
2D Structure
2D structure of Rohitukine
CAS: 71294-60-5
CID: 13422573
Formula: C16H19NO5
MW: 305.32
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.32
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass305.12632271
Monoisotopic Mass305.12632271
Topological Polar Surface Area90.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity479
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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