SCS-C004524

hansfordiol H

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

216.6 Da

Threshold ≤ 500

ALogP

1.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H9ClO4

Molecular Weight:

216.6200 Da

SMILES:

O=C(O)CCc1cc(O)cc(O)c1Cl

InChIKey:

                        FIFAINOEVYKTFE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H9ClO4/c10-9-5(1-2-8(13)14)3-6(11)4-7(9)12/h3-4,11-12H,1-2H2,(H,13,14)

Calculated Properties

ALogP:

1.768 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004524

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28872

Biological Activity Data

No bioactivity data available for this compound.

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