Oplopanone

ID: ALA5291254

Max Phase: Preclinical

Molecular Formula: C15H26O2

Molecular Weight: 238.37

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H]1CC[C@@H]2[C@@H]1[C@H](C(C)C)CC[C@]2(C)O

Standard InChI:  InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1

Standard InChI Key:  WLXJHVQYKOJBBN-JARUQAPTSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.6117    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -1.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  1  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9  7  1  0
  2 10  1  1
 10 11  1  0
 10 12  1  0
  8 13  1  1
 13 14  2  0
 13 15  1  0
  5 16  1  0
  5 17  1  1
  3 18  1  1
  4 19  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5291254

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.37

Molecular Weight (Monoisotopic): 238.1933

AlogP: 3.03

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 2.68

References

1. Nhoek P, Ahn S, Pel P, Kim YM, Huh J, Kim HW, Noh M, Chin YW..  (2023)  Alkaloids and Coumarins with Adiponectin-Secretion-Promoting Activities from the Leaves of Orixa japonica.,  86  (1.0): [PMID:36529937] [10.1021/acs.jnatprod.2c00844]

Source

Source(1):

• Scientific Literature