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6-Acetylnimbandiol

CAT: 0013-GTR19220348-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220348-01Size:5 mg
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Description
6-Acetylnimbandiol is a non-cytotoxic tyrosinase inhibitor (IC50 = 69.85 μM) that suppresses melanogenesis and MITF expression. This makes it a valuable research tool for studying melanoma and skin pigmentation disorders in both in vitro and in vivo experimental models.
CAS Number
1281766-66-2
Field of Research
Protein Biochemistry
Smiles
C[C@]12[C@H] (CC (OC) =O) [C@]3 (C) [C@@] ([C@@H] (OC (C) =O) [C@]1 (O[C@]4 (C2=C (C) [C@@H] (C4) C=5C=COC5) [H]) [H]) ([C@] (C) (O) C=CC3=O) [H]
Molecular Formula
C28H34O8
Molecular Weight
498.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-Acetylnimbandiol

6-acetylnimbandiol is a member of furans, a methyl ester, a tetracyclic triterpenoid, a cyclic terpene ketone, a limonoid, an acetate ester and an enone. It has a role as a plant metabolite.

CAS Number1281766-66-2
PubChem CID52952216
IUPAC Namemethyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
Molecular FormulaC28H34O8
Molecular Weight498.6
XLogP1.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity1050
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)CC(=O)OC)C
InChI
InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1
InChIKey
PWFKLZWNGVGKBA-WETHXUPTSA-N
Chemical Structure
2D Structure
2D structure of 6-Acetylnimbandiol
CAS: 1281766-66-2
CID: 52952216
Formula: C28H34O8
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass498.22536804
Monoisotopic Mass498.22536804
Topological Polar Surface Area112 Ų
Heavy Atom Count36
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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