SCS-C006653

(±)-ocellatuspyrone A

Pathway: Terpenoids

Chemical Structure

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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

Plakobranchus ocellatus (photosynthetic mollusk)

Original source name: Placobranchus ocellatus

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

358.5 Da

Threshold ≤ 500

ALogP

4.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O4

Molecular Weight:

358.4780 Da

SMILES:

C=C([C@H]1C(C)=C[C@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C)[C@H](O)CC

InChIKey:

                        HZVUYJHBJHEDAV-XXAGVMECSA-N
                        
                    

InChI:

InChI=1S/C22H30O4/c1-9-15(23)12(3)16-11(2)10-21(6)18(16)22(21,7)19-13(4)17(24)14(5)20(25-8)26-19/h10,15-16,18,23H,3,9H2,1-2,4-8H3/t15-,16-,18-,21-,22-/m1/s1

Calculated Properties

ALogP:

4.062 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006653

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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