SCS-C005594

jaspiferin B

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

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

Jaspis stellifera (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Jaspis Species Jaspis stellifera

Guangdong coast

DOI: 10.1039/c3np70117d · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

218.3 Da

Threshold ≤ 500

ALogP

2.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O3

Molecular Weight:

218.2520 Da

SMILES:

CC(=O)/C=C/C=C(\C)c1ccc(C)c(=O)o1

InChIKey:

                        NKUGIFTZCJFJTF-REZHQCRGSA-N
                        
                    

InChI:

InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3/b6-4+,9-5+

Calculated Properties

ALogP:

2.497 lipophilicity

TPSA:

47.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005594

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22704

Biological Activity Data

No bioactivity data available for this compound.

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