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Echinulin

CAT: 0931-TN3916Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3916Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1859-87-6
Target
Others, NF-κB
Related Pathways
Others, NF-κB
Bioactivity
Echinulin has toxicity in rabbits.
Smiles
C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O
Molecular Formula
C29H39N3O2
Molecular Weight
461.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Echinulin

Echinulin is an indole alkaloid with formula C29H39N3O2. It is a fungal metabolite found in several Aspergillus species. It has a role as a marine metabolite, a plant metabolite and an Aspergillus metabolite. It is a member of indoles, an indole alkaloid, a member of 2,5-diketopiperazines and an olefinic compound.

CAS Number1859-87-6
PubChem CID115252
IUPAC Name(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Molecular FormulaC29H39N3O2
Molecular Weight461.6
XLogP7
Topological Polar Surface Area74
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity834
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C
InChI
InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
InChIKey
DIKMWTRJIZQJMY-CYFREDJKSA-N
Chemical Structure
2D Structure
2D structure of Echinulin
CAS: 1859-87-6
CID: 115252
Formula: C29H39N3O2
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP37
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass461.30422750
Monoisotopic Mass461.30422750
Topological Polar Surface Area74 Ų
Heavy Atom Count34
Formal Charge0
Complexity834
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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