7,4'''-di-O-methylagathisflavone

ID: ALA4554693

PubChem CID: 102115496

Max Phase: Preclinical

Molecular Formula: C32H22O10

Molecular Weight: 566.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3o2)cc1

Standard InChI:  InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)24-12-21(36)27-19(34)11-20(35)29(32(27)42-24)30-25(40-2)14-26-28(31(30)38)22(37)13-23(41-26)15-3-7-17(33)8-4-15/h3-14,33-35,38H,1-2H3

Standard InChI Key:  DBTOGCSZILHERQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554693

   5,7-Dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-methoxyphenyl)chromen-4-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: 566.52

Molecular Weight (Monoisotopic): 566.1213

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 159.80

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.05

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 3.95

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: 1.12

References

1. Sirimangkalakitti N, Juliawaty LD, Hakim EH, Waliana I, Saito N, Koyama K, Kinoshita K..  (2019)  Naturally occurring biflavonoids with amyloid β aggregation inhibitory activity for development of anti-Alzheimer agents.,  29  (15): [PMID:31138471] [10.1016/j.bmcl.2019.05.020]

Source

Source(1):

• Scientific Literature