SCS-C003710

aspernolide E

Pathway: Shikimates and Phenylpropanoids Superclass: Lignans Class: Neolignans

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 terreus (mangrove endophytic fungus)

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

Sanya

DOI: 10.1021/np300897v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.4 Da

Threshold ≤ 500

ALogP

3.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H22O7

Molecular Weight:

422.4330 Da

SMILES:

COC(=O)[C@]1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1

InChIKey:

                        XYGSNCPRLVTNHL-XMMPIXPASA-N
                        
                    

InChI:

InChI=1S/C24H22O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-12,25-26H,13H2,1-3H3/t24-/m1/s1

Calculated Properties

ALogP:

3.557 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003710

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Lignans

NPClassifier Class:

Neolignans

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23351

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds