SCS-C007104

phomaligol I

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

312.4 Da

Threshold ≤ 500

ALogP

1.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O6

Molecular Weight:

312.3620 Da

SMILES:

CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)[C@](O)(CC)C1=O

InChIKey:

                        RWRADMNIQYLNFM-JVZDSHEPSA-N
                        
                    

InChI:

InChI=1S/C16H24O6/c1-7-9(3)13(18)22-15(5)11(17)10(4)12(21-6)16(20,8-2)14(15)19/h9,20H,7-8H2,1-6H3/t9-,15+,16-/m1/s1

Calculated Properties

ALogP:

1.548 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007104

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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