SCS-C003717

oxalicumone E

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Penicillium oxalicum (deep-sea fungus)

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

Sanya

DOI: 10.1016/j.bmcl.2014.04.028 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.4 Da

Threshold ≤ 500

ALogP

1.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O8S

Molecular Weight:

394.4010 Da

SMILES:

COC(=O)C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1

InChIKey:

                        MFZYMIIJIRJVLM-KPZWWZAWSA-N
                        
                    

InChI:

InChI=1S/C18H18O8S/c1-8-4-10(19)14-11(5-8)26-16-9(15(14)21)6-12(27-16)18(23,17(22)25-3)7-13(20)24-2/h4-5,12,19,23H,6-7H2,1-3H3/t12-,18+/m0/s1

Calculated Properties

ALogP:

1.291 lipophilicity

TPSA:

123.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003717

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24756

Biological Activity Data

No bioactivity data available for this compound.

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