SCS-C007603

deoxyphomalone

Pathway: Polyketides Superclass: Phloroglucinols Class: Acyl phloroglucinols

Chemical Structure

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Source Information

Trichobotrys effuse (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

South China Sea · 1428 m · 10°59.04′ E, 18°0.047′ N

DOI: 10.1002/cbdv.202301512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.3 Da

Threshold ≤ 500

ALogP

2.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O4

Molecular Weight:

238.2830 Da

SMILES:

CCCC(=O)c1c(OC)cc(O)c(CC)c1O

InChIKey:

                        GRQAKVFPDMDUIF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3

Calculated Properties

ALogP:

2.652 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007603

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Phloroglucinols

NPClassifier Class:

Acyl phloroglucinols

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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