SCS-C007997

aclidinomycin H

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

406.4 Da

Threshold ≤ 500

ALogP

-2.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N2O8

Molecular Weight:

406.3910 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](O[C@H](O)[C@H]2N34)[C@H]5N6C)C1=O

InChIKey:

                        DTCVZDRFSWKOOT-YXQGAMFASA-N
                        
                    

InChI:

InChI=1S/C19H22N2O8/c1-5-12(27-3)11(22)8-10-17(24)29-16-6-4-7-13(9(6)20(7)2)28-18(25)14(21(10)16)19(8,26)15(5)23/h6-7,9,13-14,16-18,24-26H,4H2,1-3H3/t6-,7-,9+,13+,14-,16-,17+,18+,19+/m1/s1

Calculated Properties

ALogP:

-2.178 lipophilicity

TPSA:

129.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (0 aromatic)

Chiral Centers:

Fsp³:

0.6842 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007997

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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