SCS-C006782

pestaloketide D

Chemical Structure

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Source Information

Pestalotiopsis sp. (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species NA

South China Sea

DOI: 10.3390/md20110711 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

214.2 Da

Threshold ≤ 500

ALogP

0.17

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(=O)OC[C@@H](O)[C@@H]1CC(C)=CC(=O)O1

InChIKey:

                        AYLPCICCJKLFOF-BDAKNGLRSA-N
                        
                    

InChI:

InChI=1S/C10H14O5/c1-6-3-9(15-10(13)4-6)8(12)5-14-7(2)11/h4,8-9,12H,3,5H2,1-2H3/t8-,9+/m1/s1

Calculated Properties

ALogP:

0.172 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006782

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

Biological Activity Data

No bioactivity data available for this compound.

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