SCS-C000750

Sclerotioloid C

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids

Chemical Structure

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Source Information

Aspergillus sclerotiorum (soft coral-derived fungus)

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

South China Sea

DOI: 10.3390/md21040219 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

2.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H20N2O2

Molecular Weight:

284.3500 Da

SMILES:

CC/C=C(\C)c1ccc(/C=C2\NC(=O)[C@@H](C)NC2=O)cc1

InChIKey:

                        UMRXBWNNHGVQBH-CFZOSKILSA-N
                        
                    

InChI:

InChI=1S/C17H20N2O2/c1-4-5-11(2)14-8-6-13(7-9-14)10-15-17(21)18-12(3)16(20)19-15/h5-10,12H,4H2,1-3H3,(H,18,21)(H,19,20)/b11-5+,15-10-/t12-/m1/s1

Calculated Properties

ALogP:

2.475 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2941 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000750

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

N/A

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	—	human chronic myeloid leukemia cells K-562; human renal clear cell adenocarcinoma cell 786-O	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md21040219 Marine Drugs

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