SCS-C004908

hansfordiol I

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.

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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

251.1 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8Cl2O4

Molecular Weight:

251.0650 Da

SMILES:

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

InChIKey:

                        OIVFENSIFOAGLA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H8Cl2O4/c10-7-4(1-2-6(13)14)3-5(12)8(11)9(7)15/h3,12,15H,1-2H2,(H,13,14)

Calculated Properties

ALogP:

2.422 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-C004908

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: CMNPD28873

Biological Activity Data

No bioactivity data available for this compound.

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