SCS-C002060

bekeleylactone E

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

Chemical Structure

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Source Information

Aspergillus flocculosus 01NT-1.1.5 (NA)

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

South China Sea

DOI: 10.3390/md19080415 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

384.5 Da

Threshold ≤ 500

ALogP

3.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O7

Molecular Weight:

384.4690 Da

SMILES:

C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C/C(=O)O1

InChIKey:

                        FHTCEVVYDAAWIA-OVPLUVTGSA-N
                        
                    

InChI:

InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11+/t15-,16-,17+/m1/s1

Calculated Properties

ALogP:

3.136 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002060

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Macrolide lactones

Glycoside:

NPClassifier Status:

Classified

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	GI50	PC-3 cells	3.6μM GI50	10.3390/md19080415 Marine Drugs

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