SCS-C001104

guhypoxylonol C

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

Aspergillus sp. (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Beibu Gulf

DOI: 10.3390/md20010005 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.3 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O3

Molecular Weight:

222.2800 Da

SMILES:

Cc1c(C)c2c(c(O)c1O)CO[C@@H](C)[C@H]2C

InChIKey:

                        OZKBRYKHHSAYAB-BDAKNGLRSA-N
                        
                    

InChI:

InChI=1S/C13H18O3/c1-6-7(2)12(14)13(15)10-5-16-9(4)8(3)11(6)10/h8-9,14-15H,5H2,1-4H3/t8-,9+/m1/s1

Calculated Properties

ALogP:

2.737 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001104

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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	—	NO production	18.0 μM	10.3390/md20010005 Marine Drugs

Back to Compounds