Coniellin A

ID: ALA4283788

Chembl Id: CHEMBL4283788

PubChem CID: 145992561

Max Phase: Preclinical

Molecular Formula: C22H24O6

Molecular Weight: 384.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC/C=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C=O)=C3C=C(C)OC=C3[C@H]12

Standard InChI:  InChI=1S/C22H24O6/c1-4-5-6-7-8-9-17(24)18-19-16-12-27-13(2)10-14(16)15(11-23)20(25)22(19,3)28-21(18)26/h8-12,18-19H,4-7H2,1-3H3/b9-8+/t18-,19-,22-/m1/s1

Standard InChI Key:  HYEJNLWCOJWBHX-XYQYRNLQSA-N

Alternative Forms

1. Parent:

   

   ALA4283788

   ---

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: 384.43

Molecular Weight (Monoisotopic): 384.1573

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 86.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.44

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.17

Np Likeness Score: 2.54

References

1. Yu H, Sperlich J, Mándi A, Kurtán T, Dai H, Teusch N, Guo ZY, Zou K, Liu Z, Proksch P..  (2018)  Azaphilone Derivatives from the Fungus Coniella fragariae Inhibit NF-κB Activation and Reduce Tumor Cell Migration.,  81  (11): [PMID:30354103] [10.1021/acs.jnatprod.8b00540]

2. van Stuijvenberg J, Proksch P, Fritz G..  (2020)  Targeting the DNA damage response (DDR) by natural compounds.,  28  (4): [PMID:31980363] [10.1016/j.bmc.2019.115279]

Source

Source(1):

• Scientific Literature