SCS-C004057

aspergone E

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

196.2 Da

Threshold ≤ 500

ALogP

1.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2460 Da

SMILES:

C=C/C=C\[C@H]1OC(=O)[C@@H](CCC)[C@@H]1O

InChIKey:

                        CLZDSPMLLVOAQE-LLFMIUTKSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3/b7-5-/t8-,9+,10-/m0/s1

Calculated Properties

ALogP:

1.431 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004057

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: CMNPD25955

Biological Activity Data

No bioactivity data available for this compound.

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