Bicyclogermacrenal

ID: ALA5275253

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Names and Identifiers

Canonical SMILES:  C/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C=O

Standard InChI:  InChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+,15?/m0/s1

Standard InChI Key:  PLERVCQIUZNKMR-IOLXGTCXSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0002    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  6  7  1  0
  8  6  1  0
  9  8  1  0
  9 10  1  0
 11 10  2  0
 11  1  1  0
 11 12  1  0
  3 13  1  0
  4 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  3 17  1  1
  4 18  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5275253

   ---

Molecule Features

Natural Product: No

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: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 3.90

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: 2.96

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature