SCS-C006023

trieffusol D

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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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

2.01

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:

CCc1c(O)cc2c(c1O)C(=O)CC(C)O2

InChIKey:

                        RBZPAXHNJFKTMF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H14O4/c1-3-7-8(13)5-10-11(12(7)15)9(14)4-6(2)16-10/h5-6,13,15H,3-4H2,1-2H3

Calculated Properties

ALogP:

2.014 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-C006023

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	IC50	nitric oxide (NO) production	51.9 μM	10.3390/md18030134 Marine Drugs

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