SCS-C007993

aclidinomycin D

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

431.4 Da

Threshold ≤ 500

ALogP

-2.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H25N3O7

Molecular Weight:

431.4450 Da

SMILES:

COC1=C(C)C(=O)[C@]2(O)C(=C3CO[C@@H]4[C@@H]5C[C@@H]6C(=O)N(CCO)[C@H]2[C@@H]([C@H]5N6C)N34)C1=O

InChIKey:

                        YECDFUVLGMIKMD-MAJQRVIASA-N
                        
                    

InChI:

InChI=1S/C21H25N3O7/c1-8-16(30-3)15(26)12-11-7-31-20-9-6-10-19(28)23(4-5-25)17(21(12,29)18(8)27)14(24(11)20)13(9)22(10)2/h9-10,13-14,17,20,25,29H,4-7H2,1-3H3/t9-,10-,13+,14-,17+,20-,21+/m1/s1

Calculated Properties

ALogP:

-2.010 lipophilicity

TPSA:

119.85 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-C007993

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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