(S,E)-4-(3,7-dimethyl-3-vinylocta-1,6-dienyl)phenyl palmitate

ID: ALA1946505

PubChem CID: 57382644

Max Phase: Preclinical

Molecular Formula: C34H54O2

Molecular Weight: 494.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCCCCCCCCCCCCCC)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C34H54O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-33(35)36-32-25-23-31(24-26-32)27-29-34(5,7-2)28-20-21-30(3)4/h7,21,23-27,29H,2,6,8-20,22,28H2,1,3-5H3/b29-27+/t34-/m1/s1

Standard InChI Key:  VYVVHRLYNZOWPR-NDBDIYCYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1946505

   [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] hexadecanoate

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: 494.80

Molecular Weight (Monoisotopic): 494.4124

AlogP: 11.03

#Rotatable Bonds: 21

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 12.02

CX LogD: 12.02

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.07

Np Likeness Score: 0.88

References

1. Majeed R, Reddy MV, Chinthakindi PK, Sangwan PL, Hamid A, Chashoo G, Saxena AK, Koul S..  (2012)  Bakuchiol derivatives as novel and potent cytotoxic agents: a report.,  49  [PMID:22245048] [10.1016/j.ejmech.2011.12.018]

Source

Source(1):

• Scientific Literature