SCS-C007991

aclidinomycin 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 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

-1.85

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(=C3[C@@H](O)O[C@@H]4[C@@H]5C[C@@H]6[C@H]([C@@H]2N3[C@@H]6N5C)N2CCO[C@@H]42)C1=O

InChIKey:

                        MEONSZIQXOBETK-LKAGHHKVSA-N
                        
                    

InChI:

InChI=1S/C21H25N3O7/c1-7-14(29-3)13(25)10-12-20(27)31-15-9-6-8-11(23-4-5-30-19(15)23)16(21(10,28)17(7)26)24(12)18(8)22(9)2/h8-9,11,15-16,18-20,27-28H,4-6H2,1-3H3/t8-,9+,11-,15-,16+,18+,19+,20+,21+/m1/s1

Calculated Properties

ALogP:

-1.854 lipophilicity

TPSA:

112.01 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007991

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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