(3Z,5E,8S,9E,11Z,14S,16R,17E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one

ID: ALA5267834

Chembl Id: CHEMBL5267834

Max Phase: Preclinical

Molecular Formula: C24H36O5

Molecular Weight: 404.55

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1

Standard InChI:  InChI=1S/C24H36O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h5-6,8-12,14,16,18,20-23,25-27H,2-4,7,13,15,17,19H2,1H3/b10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21-,22+,23+/m1/s1

Standard InChI Key:  DOHNJEOZBOTEAH-QPPOOLOWSA-N

Alternative Forms

1. Parent:

   

   ALA5267834

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.55

Molecular Weight (Monoisotopic): 404.2563

AlogP: 3.92

#Rotatable Bonds: 0

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 2.25

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature