3'-(6,6-dimethoxy-3-methylhex-2-enyl)-2',4',4-trihydroxychalcone

ID: ALA1823413

Chembl Id: CHEMBL1823413

Cas Number: 1334526-04-3

PubChem CID: 56666829

Max Phase: Preclinical

Molecular Formula: C24H28O6

Molecular Weight: 412.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Xanthokeistal A | Xanthokeistal A|VJP4V1B4K2|UNII-VJP4V1B4K2|CHEMBL1823413|(2E)-1-(3-((2E)-6,6-Dimethoxy-3-methyl-2-hexen-1-yl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one|1334526-04-3|2-Propen-1-one, 1-(3-((2E)-6,6-dimethoxy-3-methyl-2-hexen-1-yl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-|BDBM50352808

Canonical SMILES:  COC(CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OC

Standard InChI:  InChI=1S/C24H28O6/c1-16(5-15-23(29-2)30-3)4-11-19-22(27)14-12-20(24(19)28)21(26)13-8-17-6-9-18(25)10-7-17/h4,6-10,12-14,23,25,27-28H,5,11,15H2,1-3H3/b13-8+,16-4+

Standard InChI Key:  ADTPLEJVNULKHA-BJRVJWNUSA-N

Alternative Forms

1. Parent:

   

   ALA1823413

   XANTHOKEISTAL A

Molecule Features

Natural Product: No

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: 412.48

Molecular Weight (Monoisotopic): 412.1886

AlogP: 4.59

#Rotatable Bonds: 10

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.93

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: 1.34

References

1. Park JY, Jeong HJ, Kim YM, Park SJ, Rho MC, Park KH, Ryu YB, Lee WS..  (2011)  Characteristic of alkylated chalcones from Angelica keiskei on influenza virus neuraminidase inhibition.,  21  (18): [PMID:21824777] [10.1016/j.bmcl.2011.06.130]

Source

Source(1):

• Scientific Literature