SCS-C006654

(±)-ocellatuspyrone B

Pathway: Terpenoids

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

330.5 Da

Threshold ≤ 500

ALogP

4.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O3

Molecular Weight:

330.4680 Da

SMILES:

COc1oc([C@@]2(C)[C@@H]3[C@@H](CC(C)C)C(C)=C[C@@]32C)c(C)c(=O)c1C

InChIKey:

                        AWBXFOLEQNEBJX-APMMZXSISA-N
                        
                    

InChI:

InChI=1S/C21H30O3/c1-11(2)9-15-12(3)10-20(6)17(15)21(20,7)18-13(4)16(22)14(5)19(23-8)24-18/h10-11,15,17H,9H2,1-8H3/t15-,17+,20-,21+/m0/s1

Calculated Properties

ALogP:

4.781 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006654

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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