SCS-C004480

hansfordiol J

Pathway: Polyketides

Chemical Structure

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Source Information

Ascotricha sinuosa (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Ascotricha Species Ascotricha sinuosa

South China Sea

DOI: 10.1002/cbdv.201700059 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

265.1 Da

Threshold ≤ 500

ALogP

2.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10Cl2O4

Molecular Weight:

265.0920 Da

SMILES:

COC(=O)CCc1cc(O)c(Cl)c(O)c1Cl

InChIKey:

                        LQFWUBMXEFXWHT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H10Cl2O4/c1-16-7(14)3-2-5-4-6(13)9(12)10(15)8(5)11/h4,13,15H,2-3H2,1H3

Calculated Properties

ALogP:

2.510 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004480

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: CMNPD28874

Biological Activity Data

No bioactivity data available for this compound.

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