2-acetyl-6-(3-butyryl-2,4,6-trihydroxybenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dienone

ID: ALA4548268

Chembl Id: CHEMBL4548268

PubChem CID: 15081410

Max Phase: Preclinical

Molecular Formula: C21H24O8

Molecular Weight: 404.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O

Standard InChI:  InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,24-26,28-29H,5-7H2,1-4H3

Standard InChI Key:  AAVFVHOOLJKHEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548268

   2-Acetyl-4-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Molecule Features

Natural Product: Yes

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: 404.42

Molecular Weight (Monoisotopic): 404.1471

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 152.36

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.06

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: -1.80

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: 1.92

References

1. Hou B, Liu Z, Yang XB, Zhu WF, Li JY, Yang L, Reng FC, Lv YF, Hu JM, Liao GY, Zhou J..  (2019)  Total synthesis of dryocrassin ABBA and its analogues with potential inhibitory activity against drug-resistant neuraminidases.,  27  (17): [PMID:31324565] [10.1016/j.bmc.2019.07.013]

Source

Source(1):

• Scientific Literature