7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one

ID: ALA5281015

Chembl Id: CHEMBL5281015

Max Phase: Preclinical

Molecular Formula: C20H24O5

Molecular Weight: 344.41

Names and Identifiers

Canonical SMILES:  COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)ccc1O

Standard InChI:  InChI=1S/C20H24O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h7-8,10-13,22-24H,2-6,9H2,1H3

Standard InChI Key:  YHZDCZYZLPBRTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281015

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.41

Molecular Weight (Monoisotopic): 344.1624

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.38

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: 0.96

References

1. Vanucci-Bacqué C, Bedos-Belval F..  (2021)  Anti-inflammatory activity of naturally occuring diarylheptanoids - A review.,  31  [PMID:33422907] [10.1016/j.bmc.2020.115971]

Source

Source(1):

• Scientific Literature