SID85272348

ID: ALA1711961

Chembl Id: CHEMBL1711961

Cas Number: 132998-83-5

PubChem CID: 11302670

Max Phase: Preclinical

Molecular Formula: C21H22O5

Molecular Weight: 354.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Xanthoangelol D | xanthoangelol D|D71R0C2HOV|UNII-D71R0C2HOV|132998-83-5|CHEMBL1711961|(2E)-1-(2-Hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one|2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-|2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-|MLS002472954|SCHEMBL14523857|CHEBI:192878|HMS2267D17|BDBM50352810|LMPK12120042|SMR00139706Show More⌵

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

Standard InChI:  InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+

Standard InChI Key:  YSOKENZJQWPLRA-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA1711961

   XANTHOANGELOL D

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: 354.40

Molecular Weight (Monoisotopic): 354.1467

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.31

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: 1.48

References

1. PubChem BioAssay data set, 

2. 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]

3. Li JL, Gao LX, Meng FW, Tang CL, Zhang RJ, Li JY, Luo C, Li J, Zhao WM..  (2015)  PTP1B inhibitors from stems of Angelica keiskei (Ashitaba).,  25  (10): [PMID:25891102] [10.1016/j.bmcl.2015.04.003]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays