SCS-C001808

asteltoxin

Pathway: Polyketides Superclass: Linear polyketides Class: Linear polyenes

Chemical Structure

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Source Information

Aspergillus sp. SCSIO XWS02F40 (coral-derived fungus)

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

Xuwen

DOI: 10.3390/molecules21010034 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.5 Da

Threshold ≤ 500

ALogP

2.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H30O7

Molecular Weight:

418.5000 Da

SMILES:

CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O

InChIKey:

                        GPXPJKFETRLRAS-AHUKKWBBSA-N
                        
                    

InChI:

InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m1/s1

Calculated Properties

ALogP:

2.734 lipophilicity

TPSA:

98.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5217 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001808

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Linear polyenes

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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