1-(2,4-Dihydroxy-3-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-phenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one

ID: ALA4286992

Chembl Id: CHEMBL4286992

PubChem CID: 145990899

Max Phase: Preclinical

Molecular Formula: C25H30O6

Molecular Weight: 426.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30O6/c1-15(2)21(27)12-5-16(3)4-10-19-22(28)13-11-20(25(19)31)24(30)14-23(29)17-6-8-18(26)9-7-17/h4,6-9,11,13,21,23,26-29,31H,1,5,10,12,14H2,2-3H3/b16-4+

Standard InChI Key:  GKHNYUTUXQWYDQ-AYSLTRBKSA-N

Alternative Forms

1. Parent:

   

   ALA4286992

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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: 426.51

Molecular Weight (Monoisotopic): 426.2042

AlogP: 4.32

#Rotatable Bonds: 10

Polar Surface Area: 118.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 1.89

References

1. Mizar P, Arya R, Kim T, Cha S, Ryu KS, Yeo WS, Bae T, Kim DW, Park KH, Kim KK, Lee SS..  (2018)  Total Synthesis of Xanthoangelol B and Its Various Fragments: Toward Inhibition of Virulence Factor Production of Staphylococcus aureus.,  61  (23): [PMID:30388007] [10.1021/acs.jmedchem.8b01012]

Source

Source(1):

• Scientific Literature