SCS-C003919

aspergone H

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

Xisha Islands

DOI: 10.1039/c5ra11185d · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O2

Molecular Weight:

180.2470 Da

SMILES:

C=CC[C@@H]1C(=O)C=C(CCC)[C@H]1O

InChIKey:

                        DZRLRORLYAUMSE-MWLCHTKSSA-N
                        
                    

InChI:

InChI=1S/C11H16O2/c1-3-5-8-7-10(12)9(6-4-2)11(8)13/h4,7,9,11,13H,2-3,5-6H2,1H3/t9-,11-/m1/s1

Calculated Properties

ALogP:

1.849 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003919

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25958

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds