SCS-C007101

phomaligol F

Pathway: Polyketides Superclass: Cyclic polyketides Class: Simple cyclic polyketides

Chemical Structure

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Source Information

Aspergillus flavus BB1 (NA)

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

South China Sea

DOI: 10.1016/j.bioorg.2021.105269 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.3 Da

Threshold ≤ 500

ALogP

-0.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O6

Molecular Weight:

284.3080 Da

SMILES:

COC1=C(C)C(=O)[C@](C)(O)[C@H]2O[C@@H](C)[C@H](C)C(=O)[C@@]12O

InChIKey:

                        HODCOKLEMIXGEA-CLKVQDRUSA-N
                        
                    

InChI:

InChI=1S/C14H20O6/c1-6-8(3)20-12-13(4,17)9(15)7(2)11(19-5)14(12,18)10(6)16/h6,8,12,17-18H,1-5H3/t6-,8-,12+,13-,14+/m0/s1

Calculated Properties

ALogP:

-0.036 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007101

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Simple cyclic polyketides

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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