SCS-C006664

ocellatuspyrone G

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

Chemical Structure

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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

342.5 Da

Threshold ≤ 500

ALogP

5.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H30O3

Molecular Weight:

342.4790 Da

SMILES:

CC/C=C(\C)C1=C(C)C=C(C)C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C

InChIKey:

                        GEWHDRTXSCJNRF-KFERDVSVSA-N
                        
                    

InChI:

InChI=1S/C22H30O3/c1-9-10-14(3)18-15(4)11-13(2)12-22(18,7)20-16(5)19(23)17(6)21(24-8)25-20/h10-11H,9,12H2,1-8H3/b14-10+/t22-/m1/s1

Calculated Properties

ALogP:

5.546 lipophilicity

TPSA:

39.44 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-C006664

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.

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