SCS-C004544

asperversin F

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

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 versicolor (coral-associated fungus)

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

South China Sea

DOI: 10.3390/md16060177 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

476.5 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H32O9

Molecular Weight:

476.5220 Da

SMILES:

CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@@]12C

InChIKey:

                        JIWKBWNNTKHAMQ-KWFNZPNBSA-N
                        
                    

InChI:

InChI=1S/C25H32O9/c1-12-8-16-15(22(29)30-12)9-18-24(6,33-16)11-17(31-13(2)26)21-23(4,5)34-20(28)10-19(25(18,21)7)32-14(3)27/h8,17-19,21H,9-11H2,1-7H3/t17-,18+,19+,21+,24-,25+/m1/s1

Calculated Properties

ALogP:

2.873 lipophilicity

TPSA:

118.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004544

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30402

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds