viriditin

ID: ALA520042

PubChem CID: 10447942

Max Phase: Preclinical

Molecular Formula: C18H29NO3

Molecular Weight: 307.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Viriditin | viriditin|CHEMBL520042|CHEBI:220122|(2E,4E,6E)-8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one

Canonical SMILES:  CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1CO

Standard InChI:  InChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3/b8-5+,11-6+,15-13+

Standard InChI Key:  DBHVIZGJTLWNTC-WBYPDZADSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.0327    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    1.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4428    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8373    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9814    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6952    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4104    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1241    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4119    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8393    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5530    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207   -0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 12 13  2  0
 12 14  1  0
  6  7  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
  1 21  1  0
  5  1  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA520042

   VIRIDITIN

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: 307.43

Molecular Weight (Monoisotopic): 307.2147

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: 1.22

References

1. Omolo JO, Anke H, Chhabra S, Sterner O..  (2000)  New variotin analogues from Aspergillus viridi-nutans.,  63  (7): [PMID:10924177] [10.1021/np990509b]

Source

Source(1):

• Scientific Literature