SCS-C004829

cyclopiamide F

Pathway: Alkaloids | Amino acids and Peptides Superclass: Tetramate alkaloids Class: Cyclopiazonic acid-tpye tetramate alkaloids

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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.

Download: SDF SMILES

Source Information

Penicillium commune (fungus)

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

South China Sea

DOI: 10.1016/j.tet.2014.12.031 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12N2O2

Molecular Weight:

252.2730 Da

SMILES:

CC1(C)NC(=O)c2c1cc1cccc3c1c2C(=O)N3

InChIKey:

                        VZKCBJBVWNWDOE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12N2O2/c1-15(2)8-6-7-4-3-5-9-10(7)12(13(18)16-9)11(8)14(19)17-15/h3-6H,1-2H3,(H,16,18)(H,17,19)

Calculated Properties

ALogP:

2.384 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004829

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Tetramate alkaloids

NPClassifier Class:

Cyclopiazonic acid-tpye tetramate alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26101

Biological Activity Data

No bioactivity data available for this compound.

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