SCS-C002981

strepchazolin B

Pathway: Alkaloids

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

Streptomyces chartreusis (NA)

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

Hainan Island

DOI: 10.3390/md15080244 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

223.3 Da

Threshold ≤ 500

ALogP

0.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H17NO3

Molecular Weight:

223.2720 Da

SMILES:

CC(=O)N1CCC=C2C([C@H](C)O)=C[C@H](O)[C@H]21

InChIKey:

                        IYMNSGJJJFXKDP-QILRFPOHSA-N
                        
                    

InChI:

InChI=1S/C12H17NO3/c1-7(14)10-6-11(16)12-9(10)4-3-5-13(12)8(2)15/h4,6-7,11-12,14,16H,3,5H2,1-2H3/t7-,11-,12-/m0/s1

Calculated Properties

ALogP:

0.215 lipophilicity

TPSA:

60.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002981

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: CMNPD28464

Biological Activity Data

No bioactivity data available for this compound.

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