SCS-C002701

chrysogedone A

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Penicillium chrysogenum (fungus)

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

Wenchang

DOI: 10.1021/np1008976 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

181.2 Da

Threshold ≤ 500

ALogP

1.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H15NO2

Molecular Weight:

181.2350 Da

SMILES:

CCC[C@H](O)c1ccc(=O)[nH]c1C

InChIKey:

                        KXOMTJKMEGIGSP-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C10H15NO2/c1-3-4-9(12)8-5-6-10(13)11-7(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,11,13)/t9-/m0/s1

Calculated Properties

ALogP:

1.517 lipophilicity

TPSA:

53.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002701

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20994

Biological Activity Data

No bioactivity data available for this compound.

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