2-O-(11-dodecene-2,4-diynyl)-1,2-ethandiol

ID: ALA452668

PubChem CID: 11031387

Max Phase: Preclinical

Molecular Formula: C14H20O2

Molecular Weight: 220.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Montiporyne H | MONTIPORYNE H|CHEMBL452668

Canonical SMILES:  C=CCCCCCC#CC#CCOCCO

Standard InChI:  InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2

Standard InChI Key:  KEDZJDWXYPLFCE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1306  -14.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163  -14.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450  -14.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019  -14.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125  -14.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269  -14.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341  -15.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460  -15.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580  -16.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699  -16.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849  -16.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038  -16.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136  -16.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274  -16.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424  -16.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561  -16.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  3  0
  4  5  1  0
  9 10  1  0
  1  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  3  0
 13 14  1  0
  2  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA452668

   MONTIPORYNE H

Molecule Features

Natural Product: Yes

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: 220.31

Molecular Weight (Monoisotopic): 220.1463

AlogP: 2.14

#Rotatable Bonds: 8

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.39

Np Likeness Score: 1.61

References

1. Alam N, Bae BH, Hong J, Lee CO, Im KS, Jung JH..  (2001)  Cytotoxic diacetylenes from the stony coral Montipora species.,  64  (8): [PMID:11520227] [10.1021/np010148b]

Source

Source(1):

• Scientific Literature