5-O-methylmyricetin

ID: ALA4470965

Cas Number: 19077-84-0

PubChem CID: 5319731

Max Phase: Preclinical

Molecular Formula: C16H12O8

Molecular Weight: 332.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)c(=O)c12

Standard InChI:  InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3

Standard InChI Key:  DDVGNSDGGWHPQZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.2525  -13.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5316  -13.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8065  -13.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2441  -12.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5191  -12.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8065  -12.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0939  -13.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0939  -12.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3813  -13.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9567  -12.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5316  -14.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3813  -12.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9651  -13.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9567  -11.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6694  -12.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0939  -14.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3819  -11.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6651  -10.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3819  -12.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6688  -12.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0945  -10.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6631  -10.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0967  -12.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794  -15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  2  0
  5  4  1  0
  6  5  1  0
  7  3  2  0
  8  6  2  0
  9  7  1  0
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 11  2  2  0
 12  8  1  0
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 14 10  1  0
 15 10  2  0
 16  7  1  0
 17 19  2  0
 18 14  2  0
 19 15  1  0
 20 12  1  0
 21 17  1  0
  3  6  1  0
 17 18  1  0
  9 12  2  0
 18 22  1  0
 19 23  1  0
 16 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470965

   5-O-Methylmyricetin

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: 332.26

Molecular Weight (Monoisotopic): 332.0532

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 140.59

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.37

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: 1.67

References

1. Jin YS..  (2019)  Recent advances in natural antifungal flavonoids and their derivatives.,  29  (19): [PMID:31427220] [10.1016/j.bmcl.2019.07.048]

Source

Source(1):

• Scientific Literature