SCS-C004854

marinactinone B

Pathway: Polyketides Superclass: Cyclic polyketides Class: 4-pyrone derivatives

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

Marinactinospora thermotolerans (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Streptosporangiales Family Nocardiopsidaceae Genus Marinactinospora Species Marinactinospora thermotolerans

South China Sea

DOI: 10.1038/ja.2010.153 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.4 Da

Threshold ≤ 500

ALogP

3.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H26O3

Molecular Weight:

266.3810 Da

SMILES:

CCc1c(CCCC(C)CC)oc(OC)c(C)c1=O

InChIKey:

                        BMKLCAWRWRMFTI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H26O3/c1-6-11(3)9-8-10-14-13(7-2)15(17)12(4)16(18-5)19-14/h11H,6-10H2,1-5H3

Calculated Properties

ALogP:

3.888 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004854

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

4-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20702

Biological Activity Data

No bioactivity data available for this compound.

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