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Compounds
ALA2269826

2-(Hexadecyl)tetrahydrofuran

ID: ALA2269826

Cas Number: 106789-24-6

PubChem CID: 10756379

Max Phase: Preclinical

Molecular Formula: C20H40O

Molecular Weight: 296.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCCC1CCCO1

Standard InChI: InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21-20/h20H,2-19H2,1H3

Standard InChI Key: DHJJOPRVQLGFNN-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.6893  -20.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0206  -21.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3519  -20.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6087  -20.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4326  -20.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0206  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4504  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182  -22.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2  6  1  0
M  END

Alternative Forms

Parent:

ALA2269826
2-(HEXADECYL)TETRAHYDROFURAN

Associated Targets(non-human)

Spodoptera exigua (540 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 296.54	Molecular Weight (Monoisotopic): 296.3079	AlogP: 7.04	#Rotatable Bonds: 15
Polar Surface Area: 9.23	Molecular Species: NEUTRAL	HBA: 1	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 1	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 7.69	CX LogD: 7.69
Aromatic Rings: ┄	Heavy Atoms: 21	QED Weighted: 0.29	Np Likeness Score: 0.24

References

1. Rodriguez-Saona C, Maynard DF, Phillips S, Trumble JT.. (2000) Avocadofurans and their tetrahydrofuran analogues: comparison of growth inhibitory and insecticidal activity., 48 (8): [PMID:10956163] [10.1021/jf9910638]

Source

Source(1):

Scientific Literature

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