SCS-C005629

geranylpyrrol A

Pathway: Alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Guangdong coast

DOI: 10.1021/acs.jnatprod.7b00016 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.4 Da

Threshold ≤ 500

ALogP

3.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26N2O3

Molecular Weight:

318.4170 Da

SMILES:

COC(=O)c1[nH]cc(C/C=C(\C)CCC=C(C)C)c1NC(C)=O

InChIKey:

                        OWZMKODIYAUWSL-UKTHLTGXSA-N
                        
                    

InChI:

InChI=1S/C18H26N2O3/c1-12(2)7-6-8-13(3)9-10-15-11-19-17(18(22)23-5)16(15)20-14(4)21/h7,9,11,19H,6,8,10H2,1-5H3,(H,20,21)/b13-9+

Calculated Properties

ALogP:

3.995 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005629

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28485

Biological Activity Data

No bioactivity data available for this compound.

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