(R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trihydroxyphenyl)heptan-3-yl acetate

ID: ALA5285384

Chembl Id: CHEMBL5285384

Max Phase: Preclinical

Molecular Formula: C23H30O8

Molecular Weight: 434.49

Names and Identifiers

Canonical SMILES:  COc1cc(CC[C@@H](CCCCc2cc(O)c(O)c(O)c2)OC(C)=O)cc(OC)c1O

Standard InChI:  InChI=1S/C23H30O8/c1-14(24)31-17(7-5-4-6-15-10-18(25)22(27)19(26)11-15)9-8-16-12-20(29-2)23(28)21(13-16)30-3/h10-13,17,25-28H,4-9H2,1-3H3/t17-/m1/s1

Standard InChI Key:  WLFLNCVIMCGFMM-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA5285384

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Molecule Features

Natural Product: No

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: 434.49

Molecular Weight (Monoisotopic): 434.1941

AlogP: 3.80

#Rotatable Bonds: 11

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.95

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: 1.28

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