Cryptomerin B

ID: ALA4522982

Cas Number: 22012-98-2

PubChem CID: 5316145

Max Phase: Preclinical

Molecular Formula: C32H22O10

Molecular Weight: 566.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(O)c(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)c(OC)cc3o2)cc1

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

Standard InChI Key:  XLXOFHHXAZAIHM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522982

   6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-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: 566.52

Molecular Weight (Monoisotopic): 566.1213

AlogP: 6.16

#Rotatable Bonds: 6

Polar Surface Area: 148.80

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.21

CX Basic pKa: ┄

CX LogP: 5.54

CX LogD: 3.65

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 0.83

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