SCS-C007992

aclidinomycin C

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

417.4 Da

Threshold ≤ 500

ALogP

-2.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H23N3O7

Molecular Weight:

417.4180 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](N5)[C@H]([C@@H]2N2CCO[C@@H]62)N34)C1=O

InChIKey:

                        XXQYQSFOXYPSFI-BLQDNMEUSA-N
                        
                    

InChI:

InChI=1S/C20H23N3O7/c1-6-14(28-2)13(24)9-11-19(26)30-18-8-5-7-10(21-8)12(23(11)18)15(20(9,27)16(6)25)22-3-4-29-17(7)22/h7-8,10,12,15,17-19,21,26-27H,3-5H2,1-2H3/t7-,8+,10+,12-,15+,17+,18-,19+,20+/m1/s1

Calculated Properties

ALogP:

-2.196 lipophilicity

TPSA:

120.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007992

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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