merulins C

ID: ALA1097418

PubChem CID: 46887546

Max Phase: Preclinical

Molecular Formula: C14H22O5

Molecular Weight: 270.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Merulins C | merulins C|CHEMBL1097418

Canonical SMILES:  CC1(C)CCC(=O)[C@H]2OO[C@@H]3C[C@@]21CC[C@]3(O)CO

Standard InChI:  InChI=1S/C14H22O5/c1-12(2)4-3-9(16)11-13(12)5-6-14(17,8-15)10(7-13)18-19-11/h10-11,15,17H,3-8H2,1-2H3/t10-,11-,13+,14+/m1/s1

Standard InChI Key:  VHPSGJANMAETOL-RFHZTLPTSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.0708   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -4.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -6.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057   -6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -6.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079   -5.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -5.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -7.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -4.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -6.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -6.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626   -6.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708   -5.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  8 12  1  0
  9 10  1  1
 10 11  1  0
 14 12  1  0
  1  2  1  0
 11 13  1  0
  3  6  1  0
  1  4  1  0
 13 15  1  0
  3  7  1  0
  8 16  1  6
  8  9  1  0
 13 17  1  0
  2  3  1  0
  9 18  1  0
 18 17  1  0
  3  9  1  0
 13 19  1  1
  8  4  1  0
 19 20  1  0
 17 14  1  0
 17 21  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA1097418

   MERULINS C

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.32

Molecular Weight (Monoisotopic): 270.1467

AlogP: 0.97

#Rotatable Bonds: 1

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: ┄

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 3.26

References

1. Chokpaiboon S, Sommit D, Teerawatananond T, Muangsin N, Bunyapaiboonsri T, Pudhom K..  (2010)  Cytotoxic nor-chamigrane and chamigrane endoperoxides from a basidiomycetous fungus.,  73  (5): [PMID:20411928] [10.1021/np100103j]

Source

Source(1):

• Scientific Literature