SCS-C007229

citrifuranin B

Pathway: Polyketides Superclass: Cyclic 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.

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Source Information

Penicillium citrirum (NA)

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

South China Sea · 100–1000 m

DOI: 10.1016/j.fitote.2025.106775 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

3.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O3

Molecular Weight:

234.2950 Da

SMILES:

C/C=C(C)\C=C(/C)c1cc(C(=O)OC)c(C)o1

InChIKey:

                        VQZQLCMGMPXSTB-PCCLLEMOSA-N
                        
                    

InChI:

InChI=1S/C14H18O3/c1-6-9(2)7-10(3)13-8-12(11(4)17-13)14(15)16-5/h6-8H,1-5H3/b9-6-,10-7+

Calculated Properties

ALogP:

3.744 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007229

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

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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