Gymnomitrol

ID: ALA5286522

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Names and Identifiers

Canonical SMILES:  C=C1CC[C@]2(C)[C@@H](O)[C@H]1[C@]1(C)CCC[C@@]12C

Standard InChI:  InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1

Standard InChI Key:  JKHYQMRSAYOHOA-LXFSFDBISA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.4785   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  5  1  0
  8  7  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  6
  7 13  1  0
 13 14  2  0
 15 13  1  0
 16 15  1  0
  3 16  1  0
  7 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5286522

   ---

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: 3.53

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: 2.72

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