(2R,3R)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)chroman-4-one

ID: ALA4760546

Chembl Id: CHEMBL4760546

PubChem CID: 132512076

Max Phase: Preclinical

Molecular Formula: C16H20O4

Molecular Weight: 276.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)O2

Standard InChI:  InChI=1S/C16H20O4/c1-8(2)5-6-11-12(17)7-13-14(16(11)19)15(18)9(3)10(4)20-13/h5,7,9-10,17,19H,6H2,1-4H3/t9-,10-/m1/s1

Standard InChI Key:  HGZZOJRHZDSTFF-NXEZZACHSA-N

Alternative Forms

1. Parent:

   

   ALA4760546

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Molecule Features

Natural Product: No

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: 276.33

Molecular Weight (Monoisotopic): 276.1362

AlogP: 3.21

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.68

CX Basic pKa:

CX LogP: 4.04

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: 2.64

References

1. Crockett S,Baur R,Kunert O,Belaj F,Sigel E.  (2016)  A new chromanone derivative isolated from Hypericum lissophloeus (Hypericaceae) potentiates GABAA receptor currents in a subunit specific fashion.,  24  (4.0): [PMID:26791864] [10.1016/j.bmc.2015.12.037]

Source

Source(1):

• Scientific Literature