SCS-C007385

14-methylelysiapyrone A

Pathway: Polyketides

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

Placobranchus ocellatus (NA)

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

South China Sea · 0–2 meters

DOI: 10.1002/anie.202003643 · Angewandte Chemie International Edition

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

3.51

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:

CC[C@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)[C@@H]2[C@@]3(C)O[C@H]3[C@@]3(C)O[C@H]3[C@]12C

InChIKey:

                        ZBWCTECAUKTGPZ-RBGUSWJUSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-9-12-19(4,14-10(2)13(23)11(3)15(24-8)25-14)16-20(12,5)17-22(7,26-17)18-21(16,6)27-18/h12,16-18H,9H2,1-8H3/t12-,16-,17-,18+,19+,20+,21+,22-/m0/s1

Calculated Properties

ALogP:

3.514 lipophilicity

TPSA:

64.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007385

NPClassifier Pathway:

Polyketides

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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