7,7'',4'''-tri-O-methylagathisflavone

ID: ALA4536141

PubChem CID: 101423563

Max Phase: Preclinical

Molecular Formula: C33H24O10

Molecular Weight: 580.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H24O10/c1-39-19-10-6-17(7-11-19)24-12-20(35)28-21(36)14-25(40-2)31(33(28)43-24)30-26(41-3)15-27-29(32(30)38)22(37)13-23(42-27)16-4-8-18(34)9-5-16/h4-15,34,36,38H,1-3H3

Standard InChI Key:  KTIHIXHZDCHISY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536141

   5-Hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-7-methoxy-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: 580.55

Molecular Weight (Monoisotopic): 580.1369

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 148.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: 5.53

CX LogD: 4.60

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 1.04

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