SCS-C004948

versicolactone A

Pathway: Polyketides

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

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

South China Sea

DOI: 10.1016/j.tet.2011.07.003 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

170.2 Da

Threshold ≤ 500

ALogP

-0.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O4

Molecular Weight:

170.1640 Da

SMILES:

C[C@H](O)[C@H](O)/C=C1/C=CC(=O)O1

InChIKey:

                        YDQIPYXHPWYUHB-ZKLKHFGNSA-N
                        
                    

InChI:

InChI=1S/C8H10O4/c1-5(9)7(10)4-6-2-3-8(11)12-6/h2-5,7,9-10H,1H3/b6-4-/t5-,7+/m0/s1

Calculated Properties

ALogP:

-0.275 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004948

NPClassifier Pathway:

Polyketides

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: CMNPD23637

Biological Activity Data

No bioactivity data available for this compound.

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