celastrol

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 743
Total Number of Articles : 537
PubChem 122724
Molecular Formula

C29H38O4

SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

InChI

InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1

synonyms
  • celastrol
  • 34157-83-0
  • Tripterin
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Properties
Property Value
MW 450.6 g/mol
HBD 2
HBA 4
Rotatable Bond Count 1
Exact Mass 450.27700969 g/mol
Monoisotopic Mass 450.27700969 g/mol
Heavy Atom Count 33
Isotope Atom Count 0
Atom Stereo Count 6
Covalent Unit Count 1
Complexity 1100
xlogp 5.9
Topological Polar Surface Area 74.6