SCS-C007994

aclidinomycin E

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 niveus SCSIO 3406 (NA)

Original source name: Streptomyces niveus | Streptomyces niveus SCSIO 3406

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

South China Sea · 3536 m

DOI: 10.1021/acs.joc.1c00123 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

371.4 Da

Threshold ≤ 500

ALogP

-0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H21N3O5

Molecular Weight:

371.3930 Da

SMILES:

COC1=C(C)C(=O)[C@]2(O)C(=C3CO[C@@H]4[C@@H]5C[C@@H]6C=N[C@H]2[C@H]([C@H]3N46)N5C)C1=O

InChIKey:

                        VCXGVMUITGNRRI-SOFALOEVSA-N
                        
                    

InChI:

InChI=1S/C19H21N3O5/c1-7-15(26-3)14(23)11-9-6-27-18-10-4-8-5-20-16(19(11,25)17(7)24)13(21(10)2)12(9)22(8)18/h5,8,10,12-13,16,18,25H,4,6H2,1-3H3/t8-,10+,12+,13+,16+,18-,19+/m1/s1

Calculated Properties

ALogP:

-0.965 lipophilicity

TPSA:

91.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007994

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

Biological Activity Data

No bioactivity data available for this compound.

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