SCS-C000529

N-mycophenoyl-L-alanine

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

Penicillium bialowiezense (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium bialowiezense

South China Sea

DOI: 10.3390/md16070230 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

2.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C20H25NO7

Molecular Weight:

N/A

SMILES:

COc1c(C)c2c(c(CC=C(C)CCC(=O)N[C@@H](C)C(=O)O)c1O)COC2=O

InChIKey:

                        WEJAHXKSXXKIGL-LBPRGKRZSA-N
                        
                    

InChI:

InChI=1S/C20H25NO7/c1-10(6-8-15(22)21-12(3)19(24)25)5-7-13-14-9-28-20(26)16(14)11(2)18(27-4)17(13)23/h5,12,23H,6-9H2,1-4H3,(H,21,22)(H,24,25)/t12-/m0/s1

Calculated Properties

ALogP:

2.238 lipophilicity

TPSA:

122.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000529

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
Immunomodulatory / Anti-allergic	IC50	IMPDH2	3.27–24.68 μM	10.3390/md16070230 Marine Drugs

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