SCS-C001134

naphthoquinone derivative

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

Loading 3D structure...

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

Talaromyces sp. SK-S009 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

Beibu Gulf

DOI: 10.3390/molecules25030576 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

1.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C15H16O5

Molecular Weight:

N/A

SMILES:

COc1cc(O)c2c(c1)C(=O)C(C)=C(CC(C)O)C2=O

InChIKey:

                        WNMAALWVLCPHOL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H16O5/c1-7(16)4-10-8(2)14(18)11-5-9(20-3)6-12(17)13(11)15(10)19/h5-7,16-17H,4H2,1-3H3

Calculated Properties

ALogP:

1.867 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001134

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

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.

Back to Compounds