SCS-C005521

misszrtine A

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

DOI: 10.3389/fchem.2018.00212 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

434.5 Da

Threshold ≤ 500

ALogP

3.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H30N2O4

Molecular Weight:

434.5360 Da

SMILES:

COC(=O)[C@H](Cc1cn(CC=C(C)C)c2ccccc12)NC(=O)[C@@H](O)Cc1ccccc1

InChIKey:

                        WBOHBEKRKYUFEW-UPVQGACJSA-N
                        
                    

InChI:

InChI=1S/C26H30N2O4/c1-18(2)13-14-28-17-20(21-11-7-8-12-23(21)28)16-22(26(31)32-3)27-25(30)24(29)15-19-9-5-4-6-10-19/h4-13,17,22,24,29H,14-16H2,1-3H3,(H,27,30)/t22-,24-/m0/s1

Calculated Properties

ALogP:

3.411 lipophilicity

TPSA:

80.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005521

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 CMNPD: CMNPD30448

Biological Activity Data

No bioactivity data available for this compound.

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