SCS-C006022

trieffusol F

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

Trichobotrys effuse FS524 (NA)

Original source name: Trichobotrys effuse | Trichobotrys effuse FS524

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

Offshore Hainan Island · 1428 m · 110°59′04″E, 18°00′47″N

DOI: 10.3390/md18030134 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.2 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O4

Molecular Weight:

222.2400 Da

SMILES:

CCCc1cc2c(c(O)c1CO)COC2=O

InChIKey:

                        LMIXKICSBCHRHB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H14O4/c1-2-3-7-4-8-10(6-16-12(8)15)11(14)9(7)5-13/h4,13-14H,2-3,5-6H2,1H3

Calculated Properties

ALogP:

1.507 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006022

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

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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