SCS-C008000

aclidinomycin K

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Tetrahydroisoquinoline 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

348.4 Da

Threshold ≤ 500

ALogP

-0.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24N2O5

Molecular Weight:

348.3990 Da

SMILES:

COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1C[C@@H]3C[C@H](CO)[C@@H](N3)[C@@H]1C2

InChIKey:

                        IALMAQCBLGJMPR-LAEDSOSDSA-N
                        
                    

InChI:

InChI=1S/C18H24N2O5/c1-8-16(23)11-4-12-15-9(6-21)3-10(19-15)5-20(12)13(7-22)14(11)17(24)18(8)25-2/h9-10,12-13,15,19,21-22H,3-7H2,1-2H3/t9-,10+,12+,13+,15-/m1/s1

Calculated Properties

ALogP:

-0.857 lipophilicity

TPSA:

99.10 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008000

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Tetrahydroisoquinoline alkaloids

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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