SCS-C001304

penineulone C

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

Penicillium sp. SCSIO 41030 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO41030

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea · -1509m

DOI: 10.1039/d4ob00586d · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.4 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22O5

Molecular Weight:

330.3800 Da

SMILES:

CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C3C=C(C)OC=C3[C@H]12

InChIKey:

                        YDIZMUCURBLCCP-USQHBLHKSA-N
                        
                    

InChI:

InChI=1S/C19H22O5/c1-6-9(2)16(20)14-15-13-8-23-10(3)7-12(13)11(4)17(21)19(15,5)24-18(14)22/h7-9,14-15H,6H2,1-5H3/t9-,14-,15+,19+/m0/s1

Calculated Properties

ALogP:

2.867 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001304

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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