Drimenal

ID: ALA5271149

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O

Standard InChI:  InChI=1S/C15H24O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13-,15+/m0/s1

Standard InChI Key:  TUWKAEMGKORGLZ-KCQAQPDRSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.3573    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  0
  6  3  1  0
  6  7  1  0
  8  6  2  0
  9  8  1  0
 10  9  1  0
 10  2  1  0
 10 11  1  6
 12 10  1  0
 12 13  1  0
 12 14  1  0
 15 12  1  0
 16 15  1  0
 16 17  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5271149

   ---

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: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.98

#Rotatable Bonds: 1

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: 3.50

CX LogD: 3.50

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: 3.06

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