SCS-C002726

sumalarin C

Pathway: Polyketides Superclass: Macrolides Class: Zearalenones

Chemical Structure

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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.

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Source Information

Penicillium sumatrense (NA)

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

Wenchang

DOI: 10.1021/np400614f · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.5 Da

Threshold ≤ 500

ALogP

1.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O8S

Molecular Weight:

412.4600 Da

SMILES:

C[C@H]1CCC[C@H](SC[C@@H](O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1

InChIKey:

                        XQMZRINLFAOTEN-YNZJMPHRSA-N
                        
                    

InChI:

InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)/t10-,13-,16+/m0/s1

Calculated Properties

ALogP:

1.876 lipophilicity

TPSA:

141.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002726

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Zearalenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23588

Biological Activity Data

No bioactivity data available for this compound.

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