SCS-C004542

Asperolide D

Pathway: Terpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Aspergillus wentii (NA)

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

South China Sea

DOI: 10.1055/s-0042-102965 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

0.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O6

Molecular Weight:

304.2980 Da

SMILES:

C[C@@]12C(=O)C=C[C@]3(C)C(=O)O[C@H](C=C4COC(=O)C[C@@]41O)[C@H]23

InChIKey:

                        ZHIHYYQOBIIYQJ-NOGGTJNGSA-N
                        
                    

InChI:

InChI=1S/C16H16O6/c1-14-4-3-10(17)15(2)12(14)9(22-13(14)19)5-8-7-21-11(18)6-16(8,15)20/h3-5,9,12,20H,6-7H2,1-2H3/t9-,12+,14+,15+,16-/m1/s1

Calculated Properties

ALogP:

0.297 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004542

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27361

Biological Activity Data

No bioactivity data available for this compound.

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