SCS-C005680

(12S,13S)-N-acetyl-dihydroxylanomycin

Pathway: Polyketides

Chemical Structure

Structure of (12S,13S)-N-acetyl-dihydroxylanomycin

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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

Westerdykella dispersa (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Sporormiaceae Genus Westerdykella Species Westerdykella dispersa

Guangzhou

DOI: 10.1016/j.fitote.2017.08.010 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

385.5 Da

Threshold ≤ 500

ALogP

0.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H31NO7

Molecular Weight:

385.4570 Da

SMILES:

CO[C@@H]1[C@@H](OC(=O)CNC(C)=O)[C@H](/C(C)=C/C=C/[C@H](O)[C@H](C)O)OC[C@@H]1C

InChIKey:

                        RJLXEVMSZRQSPQ-KZYAFLDYSA-N
                        
                    

InChI:

InChI=1S/C19H31NO7/c1-11(7-6-8-15(23)13(3)21)18-19(17(25-5)12(2)10-26-18)27-16(24)9-20-14(4)22/h6-8,12-13,15,17-19,21,23H,9-10H2,1-5H3,(H,20,22)/b8-6+,11-7+/t12-,13-,15-,17-,18-,19+/m0/s1

Calculated Properties

ALogP:

0.328 lipophilicity

TPSA:

114.32 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6842 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005680

NPClassifier Pathway:

Polyketides

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 CMNPD: CMNPD29107

Biological Activity Data

No bioactivity data available for this compound.

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