SCS-C002584

aspergifuranone

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Dongzhaigang

DOI: 10.3390/md13053091 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.4 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H20O7

Molecular Weight:

372.3730 Da

SMILES:

C/C=C/c1cc2c(o1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1O)[C@H](O)C2

InChIKey:

                        JOYCBRUDRSSQCN-XHSUDLSASA-N
                        
                    

InChI:

InChI=1S/C20H20O7/c1-4-5-13-7-11-8-15(23)20(3,18(24)17(11)26-13)27-19(25)16-10(2)6-12(21)9-14(16)22/h4-7,9,15,21-23H,8H2,1-3H3/b5-4+/t15-,20-/m1/s1

Calculated Properties

ALogP:

2.748 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002584

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26292

Biological Activity Data

No bioactivity data available for this compound.

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