2,2'-bis(4-hydroxybutyl)-5,5'-dimethoxy-7,7'-dimethyl-4H,4'H-8,8'-bichromene-4,4'-dione

ID: ALA4450721

Chembl Id: CHEMBL4450721

PubChem CID: 155522200

Max Phase: Preclinical

Molecular Formula: C30H34O8

Molecular Weight: 522.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(-c2c(C)cc(OC)c3c(=O)cc(CCCCO)oc23)c2oc(CCCCO)cc(=O)c12

Standard InChI:  InChI=1S/C30H34O8/c1-17-13-23(35-3)27-21(33)15-19(9-5-7-11-31)37-29(27)25(17)26-18(2)14-24(36-4)28-22(34)16-20(38-30(26)28)10-6-8-12-32/h13-16,31-32H,5-12H2,1-4H3

Standard InChI Key:  MVPBYMLTAKWZIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450721

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 522.59

Molecular Weight (Monoisotopic): 522.2254

AlogP: 4.83

#Rotatable Bonds: 11

Polar Surface Area: 119.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: 0.66

References

1. Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y..  (2016)  Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses.,  79  (5): [PMID:27082979] [10.1021/acs.jnatprod.5b00829]

Source

Source(1):

• Scientific Literature