SCS-C007103

phomaligol H

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

303.4 Da

Threshold ≤ 500

ALogP

2.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H21NO4

Molecular Weight:

303.3580 Da

SMILES:

CC[C@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)c2cccnc21

InChIKey:

                        JSVTUBXHBJNSIO-DYZYQPBXSA-N
                        
                    

InChI:

InChI=1S/C17H21NO4/c1-6-10(2)16(20)22-17(4)14-12(8-7-9-18-14)13(21-5)11(3)15(17)19/h7-10H,6H2,1-5H3/t10-,17+/m0/s1

Calculated Properties

ALogP:

2.846 lipophilicity

TPSA:

65.49 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007103

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	A549 cancer cell line	65.53 μM	10.1016/j.bioorg.2021.105269 Bioorganic Chemistry

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