SCS-C004961

asperversin G

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

400.5 Da

Threshold ≤ 500

ALogP

3.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H28O6

Molecular Weight:

400.4710 Da

SMILES:

CC(=O)O[C@@H]1C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12

InChIKey:

                        BVAZJBOQPDZZAZ-JOSQFXLQSA-N
                        
                    

InChI:

InChI=1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3/t16-,17-,19+,22-,23-/m1/s1

Calculated Properties

ALogP:

3.381 lipophilicity

TPSA:

82.81 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004961

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: CMNPD30403

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds