litseacubebic acid

ID: ALA2271746

PubChem CID: 76312534

Max Phase: Preclinical

Molecular Formula: C9H14O3

Molecular Weight: 170.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\C=C\C(C)(C)O)C(=O)O

Standard InChI:  InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+

Standard InChI Key:  DIGXYNABEMPJKO-YDFGWWAZSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9811   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -4.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -4.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -4.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271746

   LITSEACUBEBIC ACID

Molecule Features

Natural Product: No

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: 170.21

Molecular Weight (Monoisotopic): 170.0943

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: -1.44

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.50

Np Likeness Score: 2.74

References

1. Yang Y, Jiang J, Qimei L, Yan X, Zhao J, Yuan H, Qin Z, Wang M..  (2010)  The fungicidal terpenoids and essential oil from Litsea cubeba in Tibet.,  15  (10): [PMID:20944522] [10.3390/molecules15107075]

Source

Source(1):

• Scientific Literature