SCS-C003711

(15R)-acetoxydothiorelone A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Aromatic polyketides with side chains

Chemical Structure

Structure of (15R)-acetoxydothiorelone A

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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

Diaporthe sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species NA

Sanya

DOI: 10.3389/fchem.2018.00282 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

3.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O7

Molecular Weight:

380.4370 Da

SMILES:

CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCC[C@@H](C)OC(C)=O

InChIKey:

                        IBFOIJMFLLVZRV-CYBMUJFWSA-N
                        
                    

InChI:

InChI=1S/C20H28O7/c1-4-26-19(25)11-15-10-16(22)12-18(24)20(15)17(23)9-7-5-6-8-13(2)27-14(3)21/h10,12-13,22,24H,4-9,11H2,1-3H3/t13-/m1/s1

Calculated Properties

ALogP:

3.288 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003711

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Aromatic polyketides with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30890

Biological Activity Data

No bioactivity data available for this compound.

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