Jusmicranthin 9-n-butyl ether

ID: ALA5220357

Chembl Id: CHEMBL5220357

PubChem CID: 168298256

Max Phase: Preclinical

Molecular Formula: C24H20O7

Molecular Weight: 420.42

Names and Identifiers

Canonical SMILES:  CCCCOC1OC(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4

Standard InChI:  InChI=1S/C24H20O7/c1-2-3-8-26-24-21-15(23(25)31-24)9-13-5-7-17-22(30-12-28-17)20(13)19(21)14-4-6-16-18(10-14)29-11-27-16/h4-7,9-10,24H,2-3,8,11-12H2,1H3

Standard InChI Key:  WIITZXHOXWCEBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220357

   ---

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: 420.42

Molecular Weight (Monoisotopic): 420.1209

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 72.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 0.98

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