SCS-C006728

agonodepside B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsides

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea · 1138 m

DOI: 10.3390/md24060214 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

426.5 Da

Threshold ≤ 500

ALogP

5.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H26O7

Molecular Weight:

426.4650 Da

SMILES:

C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc(/C(C)=C/C)c(C(=O)O)c(O)c1C

InChIKey:

                        LFTHRDXERPBJOF-MKICQXMISA-N
                        
                    

InChI:

InChI=1S/C24H26O7/c1-7-11(3)15-9-17(25)13(5)21(26)20(15)24(30)31-18-10-16(12(4)8-2)19(23(28)29)22(27)14(18)6/h7-10,25-27H,1-6H3,(H,28,29)/b11-7+,12-8+

Calculated Properties

ALogP:

5.184 lipophilicity

TPSA:

124.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006728

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsides

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	IC50	human cancer cell lines	> 50.0 μM	10.3390/md24060214 Marine Drugs

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