SCS-C001686

chloroisosulochrin dehydrate

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

Structure of chloroisosulochrin dehydrate

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium citrinum HL-5126 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium citrinum

South China Sea

DOI: 10.1038/ja.2017.52 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.7 Da

Threshold ≤ 500

ALogP

3.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H13ClO6

Molecular Weight:

348.7000 Da

SMILES:

COC(=O)c1cc(OC)c(Cl)c2oc3cc(C)cc(O)c3c(=O)c12

InChIKey:

                        LXCYTVFSERMJQS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H13ClO6/c1-7-4-9(19)13-10(5-7)24-16-12(15(13)20)8(17(21)23-3)6-11(22-2)14(16)18/h4-6,19H,1-3H3

Calculated Properties

ALogP:

3.409 lipophilicity

TPSA:

85.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001686

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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