SCS-C004036

asteltoxin G

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Aspergillus ochraceopetaliformis (NA)

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

Xisha Islands

DOI: 10.1080/14786419.2017.1402325 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.4 Da

Threshold ≤ 500

ALogP

1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22O6

Molecular Weight:

334.3680 Da

SMILES:

COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2OC[C@@](C)(O)[C@H]2O)c1C

InChIKey:

                        BKIWXDGTJBVMPR-NGWDSHAESA-N
                        
                    

InChI:

InChI=1S/C18H22O6/c1-12-13(24-16(19)10-15(12)22-3)8-6-4-5-7-9-14-17(20)18(2,21)11-23-14/h4-10,14,17,20-21H,11H2,1-3H3/b5-4+,8-6+,9-7+/t14-,17+,18-/m1/s1

Calculated Properties

ALogP:

1.593 lipophilicity

TPSA:

89.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004036

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30324

Biological Activity Data

No bioactivity data available for this compound.

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