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Triptoquinone A

CAT: 0926-SFA95086-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA95086-02Size:25 mg
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CAS Number
142950-86-5
MDL Number
MFCD11975468
Smiles
CC1=C (CCC2 (C1CCC3=C2C (=O) C=C (C3=O) C (C) C) C) C (=O) O
Molecular Formula
C20H24O4
Molecular Weight
328.4 g/mol
Controlled
No

Chemical Information

Triptoquinone A

Triptoquinone A is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It is a member of p-quinones, a cyclic terpene ketone, an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.

CAS Number142950-86-5
PubChem CID132524
IUPAC Name(4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Molecular FormulaC20H24O4
Molecular Weight328.4
XLogP3
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity748
SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
InChI
InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
InChIKey
PDPFWAJAYGLYHD-YWZLYKJASA-N
Chemical Structure
2D Structure
2D structure of Triptoquinone A
CAS: 142950-86-5
CID: 132524
Formula: C20H24O4
MW: 328.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass328.16745924
Monoisotopic Mass328.16745924
Topological Polar Surface Area71.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity748
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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