SCS-C006661

ocellatuspyrone D

Pathway: Polyketides Superclass: Cyclic polyketides Class: 4-pyrone derivatives

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Placobranchus ocellatus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Sacoglossa Family Plakobranchidae Genus Plakobranchus Species Plakobranchus ocellatus

South China Sea · shallow water

DOI: 10.1007/s42995-023-00179-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O5

Molecular Weight:

374.4770 Da

SMILES:

COc1oc([C@]2(C)C=C(C)C=C(C)[C@@H]2/C(C)=C/[C@@H](C)OO)c(C)c(=O)c1C

InChIKey:

                        QJJPZFVVWLAZMD-RZNVJTKVSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-12-9-13(2)18(14(3)10-15(4)27-24)22(7,11-12)20-16(5)19(23)17(6)21(25-8)26-20/h9-11,15,18,24H,1-8H3/b14-10+/t15-,18-,22-/m1/s1

Calculated Properties

ALogP:

4.870 lipophilicity

TPSA:

68.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006661

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

4-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds