protected siphonodictyal C

ID: ALA456845

Chembl Id: CHEMBL456845

PubChem CID: 44590638

Max Phase: Preclinical

Molecular Formula: C24H32O4

Molecular Weight: 384.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)cc2c(c1C=O)OCO2

Standard InChI:  InChI=1S/C24H32O4/c1-15-7-8-20-23(2,3)9-6-10-24(20,4)18(15)11-16-12-19-22(28-14-27-19)17(13-25)21(16)26-5/h7,12-13,18,20H,6,8-11,14H2,1-5H3/t18-,20-,24+/m0/s1

Standard InChI Key:  FVLNQXATEZRFTD-VAXXYWNWSA-N

Alternative Forms

1. Parent:

   

   ALA456845

   PROTECTED SIPHONODICTYAL C

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: 384.52

Molecular Weight (Monoisotopic): 384.2301

AlogP: 5.58

#Rotatable Bonds: 4

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: 2.24

References

1. Laube T, Bernet A, Dahse HM, Jacobsen ID, Seifert K..  (2009)  Synthesis and pharmacological activities of some sesquiterpene quinones and hydroquinones.,  17  (4): [PMID:19188072] [10.1016/j.bmc.2009.01.028]

Source

Source(1):

• Scientific Literature