SCS-C008358

new benzene derivative

Pathway: Polyketides

Chemical Structure

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Source Information

Penicillium steckii SCSIO 41040 (Penicillium)

Original source name: Penicillium steckii SCSIO 41040 | Penicillium steckii

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

South China Sea

DOI: 10.1021/acs.jnatprod.2c00865 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

2.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22O6

Molecular Weight:

346.3790 Da

SMILES:

COc1cc(O)c(Cc2c(CC(C)=O)cc(O)cc2OC)cc1OC

InChIKey:

                        QYBGPDCLNOOOKJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H22O6/c1-11(20)5-12-6-14(21)9-17(23-2)15(12)7-13-8-18(24-3)19(25-4)10-16(13)22/h6,8-10,21-22H,5,7H2,1-4H3

Calculated Properties

ALogP:

2.846 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3158 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008358

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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