SID489021

ID: ALA1998369

Chembl Id: CHEMBL1998369

Cas Number: 57393-71-2

PubChem CID: 5386960

Max Phase: Preclinical

Molecular Formula: C18H16O8

Molecular Weight: 360.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O

Standard InChI:  InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3

Standard InChI Key:  KHZSFBNUQVEEQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1998369

   4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.32

Molecular Weight (Monoisotopic): 360.0845

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 118.59

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.44

CX Basic pKa:

CX LogP: 2.26

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: 1.46

References

1. PubChem BioAssay data set, 

2. Mai LH, Chabot GG, Grellier P, Quentin L, Dumontet V, Poulain C, Espindola LS, Michel S, Vo HT, Deguin B, Grougnet R..  (2015)  Antivascular and anti-parasite activities of natural and hemisynthetic flavonoids from New Caledonian Gardenia species (Rubiaceae).,  93  [PMID:25659770] [10.1016/j.ejmech.2015.01.012]

3. Kumar G, Kiran Tudu A..  (2023)  Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors.,  80  [PMID:36731248] [10.1016/j.bmc.2023.117187]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays