SCS-C003951

aspergone Q

Pathway: Polyketides Superclass: Miscellaneous polyketides Class: Miscellaneous polyketides

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

Xisha Islands

DOI: 10.1039/c5ra11185d · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

242.2 Da

Threshold ≤ 500

ALogP

-0.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O6

Molecular Weight:

242.2270 Da

SMILES:

C/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)O[C@H]12

InChIKey:

                        RAGJIXNTSUDXOF-UPPVYHDHSA-N
                        
                    

InChI:

InChI=1S/C11H14O6/c1-2-3-5-6(4-12)7(13)8(14)10-9(5)16-11(15)17-10/h2-3,7-10,12-14H,4H2,1H3/b3-2+/t7-,8-,9-,10+/m1/s1

Calculated Properties

ALogP:

-0.509 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003951

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Miscellaneous polyketides

NPClassifier Class:

Miscellaneous polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25967

Biological Activity Data

No bioactivity data available for this compound.

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