SCS-C007601

Tricholichenone D

Pathway: Polyketides

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

266.3 Da

Threshold ≤ 500

ALogP

2.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O5

Molecular Weight:

266.2930 Da

SMILES:

C/C=C/C(=O)c1c(OC)cc(O)c(CCOC)c1O

InChIKey:

                        JFDZFZBKDOOMFS-SNAWJCMRSA-N
                        
                    

InChI:

InChI=1S/C14H18O5/c1-4-5-10(15)13-12(19-3)8-11(16)9(14(13)17)6-7-18-2/h4-5,8,16-17H,6-7H2,1-3H3/b5-4+

Calculated Properties

ALogP:

2.054 lipophilicity

TPSA:

75.99 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-C007601

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

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	4.64 μM	10.1002/cbdv.202301512 Chemistry & Biodiversity

Back to Compounds