Marsupellone

ID: ALA5282005

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Names and Identifiers

Canonical SMILES:  C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C

Standard InChI:  InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-,15+/m0/s1

Standard InChI Key:  MIJOZYYZCMBCHF-QMPIGLIWSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1620   -1.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  8  2  1  0
  8  9  1  6
 10  8  1  0
 10  3  1  0
 10 11  1  1
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 15  2  1  0
 15 16  1  0
 17 15  1  0
  6 18  2  0
  5 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282005

   ---

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: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 3.59

#Rotatable Bonds: ┄

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: 3.49

CX LogD: 3.49

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 2.98

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