Xanthoangelol G

ID: ALA1823414

Chembl Id: CHEMBL1823414

Cas Number: 265652-88-8

PubChem CID: 42607536

Max Phase: Preclinical

Molecular Formula: C26H30O5

Molecular Weight: 422.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Xanthoangelol G | Xanthoangelol G|IYZ54V6XQC|UNII-IYZ54V6XQC|(+/-)-Xanthoangelol G|CHEMBL1823414|265652-88-8|(2E)-1-(2-Hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one|2-Propen-1-one, 1-(2-hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-|2-Propen-1-one, 1-(2-hydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadienyl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-|3'-(3,7-Dimethyl-6-hydroxyShow More⌵

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

Standard InChI:  InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+

Standard InChI Key:  NYGYGFOLOACYGB-NKUGMWFWSA-N

Alternative Forms

1. Parent:

   

   ALA1823414

   XANTHOANGELOL G

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: 422.52

Molecular Weight (Monoisotopic): 422.2093

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.92

CX Basic pKa: ┄

CX LogP: 5.99

CX LogD: 5.39

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 1.83

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