Dechlorogreensporone A

ID: ALA3334711

Chembl Id: CHEMBL3334711

PubChem CID: 118713988

Max Phase: Preclinical

Molecular Formula: C19H22O6

Molecular Weight: 346.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2

Standard InChI:  InChI=1S/C19H22O6/c1-12-7-8-14(20)5-3-4-6-15(21)9-13-10-16(22)11-17(24-2)18(13)19(23)25-12/h4,6,10-12,22H,3,5,7-9H2,1-2H3/b6-4+/t12-/m0/s1

Standard InChI Key:  ITGYDWCRGNWBFQ-FUEXJSSKSA-N

Alternative Forms

1. Parent:

   

   ALA3334711

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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: 346.38

Molecular Weight (Monoisotopic): 346.1416

AlogP: 2.76

#Rotatable Bonds: 1

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.46

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.93

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: 2.23

References

1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH..  (2014)  Greensporones: resorcylic acid lactones from an aquatic Halenospora sp.,  77  (9): [PMID:25093280] [10.1021/np500497r]

Source

Source(1):

• Scientific Literature