Pauferrol C

ID: ALA4520281

PubChem CID: 72201605

Max Phase: Preclinical

Molecular Formula: C30H22O8

Molecular Weight: 510.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]2C(=O)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C30H22O8/c31-18-6-1-16(2-7-18)3-12-24(34)22-14-23-27(15-26(22)36)38-30(17-4-8-19(32)9-5-17)28(23)29(37)21-11-10-20(33)13-25(21)35/h1-15,28,30-33,35-36H/b12-3+/t28-,30-/m1/s1

Standard InChI Key:  MGWMQOHFXYKLKX-GMZGTPOUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520281

   (E)-1-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.50

Molecular Weight (Monoisotopic): 510.1315

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 144.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.97

CX Basic pKa: ┄

CX LogP: 6.47

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 1.00

References

1. Menezes JCJMDS, Diederich MF..  (2019)  Natural dimers of coumarin, chalcones, and resveratrol and the link between structure and pharmacology.,  182  [PMID:31494471] [10.1016/j.ejmech.2019.111637]

Source

Source(1):

• Scientific Literature