SCS-C000321

versicotide D

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic peptides

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

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

South China Sea

DOI: 10.1039/c7ra07940k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.4 Da

Threshold ≤ 500

ALogP

0.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H22N4O4

Molecular Weight:

418.4000 Da

SMILES:

C[C@@H]1NC(=O)[C@@H]2Cc3ccccc3N2C(=O)CNC(=O)[C@H]2Cc3ccccc3N2C1=O

InChIKey:

                        QGAQNBBMPPLZJS-BKTGTZMESA-N
                        
                    

InChI:

InChI=1S/C23H22N4O4/c1-13-23(31)27-17-9-5-3-7-15(17)10-18(27)21(29)24-12-20(28)26-16-8-4-2-6-14(16)11-19(26)22(30)25-13/h2-9,13,18-19H,10-12H2,1H3,(H,24,29)(H,25,30)/t13-,18+,19-/m0/s1

Calculated Properties

ALogP:

0.537 lipophilicity

TPSA:

98.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.3043 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000321

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

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
Cardiovascular / Hemostasis	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1039/c7ra07940k RSC Advances

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