SCS-C000662

asperteretal I

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives Class: Pulvinones Glycoside

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

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

Sanya Bay · 109°29′37.3″ E, 18°11′33.4″ N

DOI: 10.3390/md20030212 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.4 Da

Threshold ≤ 500

ALogP

2.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H22O6

Molecular Weight:

382.4000 Da

SMILES:

CC1(C)Oc2ccc(CC3=C(c4ccc(O)cc4)C(O)OC3=O)cc2CC1O

InChIKey:

                        RJQAGQXOYLASCU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H22O6/c1-22(2)18(24)11-14-9-12(3-8-17(14)28-22)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,21,23-24,26H,10-11H2,1-2H3

Calculated Properties

ALogP:

2.338 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.3182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000662

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

Pulvinones

Glycoside:

Yes

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
Enzyme inhibition	inhibition_percent	Pancreatic lipase	35.5 %	10.3390/md20030212 Marine Drugs

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