SCS-C007996

aclidinomycin G

Pathway: Alkaloids Glycoside

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

376.4 Da

Threshold ≤ 500

ALogP

-1.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20N2O7

Molecular Weight:

376.3650 Da

SMILES:

COC1=C(C)C(=O)[C@]2(O)C(=C3CO[C@@H]4[C@@H]5C[C@H]6[C@@H](N5)[C@H]([C@@H]2O[C@H]6O)N34)C1=O

InChIKey:

                        LCTRJJDDITYUDY-HGLHCYAUSA-N
                        
                    

InChI:

InChI=1S/C18H20N2O7/c1-5-13(25-2)12(21)9-8-4-26-16-7-3-6-10(19-7)11(20(8)16)15(27-17(6)23)18(9,24)14(5)22/h6-7,10-11,15-17,19,23-24H,3-4H2,1-2H3/t6-,7-,10+,11+,15-,16+,17+,18+/m0/s1

Calculated Properties

ALogP:

-1.838 lipophilicity

TPSA:

117.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007996

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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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