Depauperatin D; 2-formyl-7,8-methylenedioxy-1-[3,4-methylenedioxyphenyl]-3-naphthoic acid allyl ester

ID: ALA5219217

Chembl Id: CHEMBL5219217

PubChem CID: 168298919

Max Phase: Preclinical

Molecular Formula: C23H16O7

Molecular Weight: 404.37

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C=O)OCO3

Standard InChI:  InChI=1S/C23H16O7/c1-2-7-26-23(25)15-8-13-4-6-18-22(30-12-28-18)21(13)20(16(15)10-24)14-3-5-17-19(9-14)29-11-27-17/h2-6,8-10H,1,7,11-12H2

Standard InChI Key:  CRNYKDGJQXRERG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219217

   ---

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: 404.37

Molecular Weight (Monoisotopic): 404.0896

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 80.29

Molecular Species:

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: 0.51

References

1. Tchegnitegni Toussie B, Nguengang RT, Mawabo IK, Teponno RB, Kezetas Bankeu JJ, Chouna JR, Nkenfou CN, Tapondjou LA, Sewald N, Lenta BN..  (2022)  Bioactive Arylnaphthalide Lignans from Justicia depauperata.,  85  (12.0): [PMID:36469853] [10.1021/acs.jnatprod.2c00624]

Source

Source(1):

• Scientific Literature