3,1',3',3''-Ternaphthalene-5,5',5''-trimethoxy-4,4',4''-triol

ID: ALA5219536

Chembl Id: CHEMBL5219536

PubChem CID: 168298449

Max Phase: Preclinical

Molecular Formula: C33H26O6

Molecular Weight: 518.57

Names and Identifiers

Canonical SMILES:  COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12

Standard InChI:  InChI=1S/C33H26O6/c1-37-25-10-4-7-18-13-15-21(31(34)28(18)25)23-17-24(33(36)30-20(23)9-6-12-27(30)39-3)22-16-14-19-8-5-11-26(38-2)29(19)32(22)35/h4-17,34-36H,1-3H3

Standard InChI Key:  QNSPJOAEPRYOBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219536

   ---

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: 518.57

Molecular Weight (Monoisotopic): 518.1729

AlogP: 7.62

#Rotatable Bonds: 5

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.20

CX Basic pKa: ┄

CX LogP: 6.85

CX LogD: 6.79

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 0.53

References

1. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH..  (2022)  Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae.,  85  (12.0): [PMID:36475432] [10.1021/acs.jnatprod.2c00791]

Source

Source(1):

• Scientific Literature