SCS-C005119

(-)-annularin C

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-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

Xylaria feejeensis (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Xylaria Species Xylaria feejeensis

Dongsha Atoll

DOI: 10.1002/cbdv.201800358 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

214.2 Da

Threshold ≤ 500

ALogP

0.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O5

Molecular Weight:

214.2170 Da

SMILES:

CC[C@@H](O)c1oc(=O)cc(OC)c1CO

InChIKey:

                        JVACJZGMLHSRGA-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m1/s1

Calculated Properties

ALogP:

0.584 lipophilicity

TPSA:

79.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005119

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30807

Biological Activity Data

No bioactivity data available for this compound.

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