SCS-C002658

aspergide

Pathway: Polyketides Superclass: Cyclic polyketides Class: Nonadrides

Chemical Structure

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Source Information

Aspergillus fumigatus (NA)

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

Dongzhaigang

DOI: 10.3390/md15120381 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.4 Da

Threshold ≤ 500

ALogP

2.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20O6

Molecular Weight:

332.3520 Da

SMILES:

CC[C@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@H](CC)C1

InChIKey:

                        UQDSFYQHSIUJQU-VTIRPRIZSA-N
                        
                    

InChI:

InChI=1S/C18H20O6/c1-4-9-6-10(5-2)13-11(14(19)23-16(13)21)8-18(3)12(7-9)15(20)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b12-7-/t9-,10-,18-/m1/s1

Calculated Properties

ALogP:

2.229 lipophilicity

TPSA:

86.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002658

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Nonadrides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29144

Biological Activity Data

No bioactivity data available for this compound.

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