Turmerone

ID: ALA2272665

PubChem CID: 14367555

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)C[C@H](C)C1=CCC(C)=CC1

Standard InChI:  InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1

Standard InChI Key:  FZPYMZUVXJUAQA-ZDUSSCGKSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5698   -2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298   -2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -1.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 10 15  2  0
  8 16  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2272665

   TURMERONE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: 2.59

References

1. Kim MK, Choi GJ, Lee HS..  (2003)  Fungicidal property of Curcuma longa L. rhizome-derived curcumin against phytopathogenic fungi in a greenhouse.,  51  (6): [PMID:12617587] [10.1021/jf0210369]

Source

Source(1):

• Scientific Literature