SCS-C002702

chrysogedone B

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

Chemical Structure

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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

197.2 Da

Threshold ≤ 500

ALogP

0.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H15NO3

Molecular Weight:

197.2340 Da

SMILES:

CCC[C@H](O)c1ccc(=O)[nH]c1CO

InChIKey:

                        FNQPTDUMOGZQBY-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C10H15NO3/c1-2-3-9(13)7-4-5-10(14)11-8(7)6-12/h4-5,9,12-13H,2-3,6H2,1H3,(H,11,14)/t9-/m0/s1

Calculated Properties

ALogP:

0.701 lipophilicity

TPSA:

73.32 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-C002702

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: CMNPD20995

Biological Activity Data

No bioactivity data available for this compound.

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