SCS-C002614

pestaphthalide A

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Dongzhaigang

DOI: 10.3390/md13053091 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.2 Da

Threshold ≤ 500

ALogP

1.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O5

Molecular Weight:

224.2120 Da

SMILES:

Cc1c(O)cc2c(c1O)C(=O)O[C@@H]2[C@H](C)O

InChIKey:

                        GRSVIXWYIHCOGF-XUOSJQGZSA-N
                        
                    

InChI:

InChI=1S/C11H12O5/c1-4-7(13)3-6-8(9(4)14)11(15)16-10(6)5(2)12/h3,5,10,12-14H,1-2H3/t5-,10+/m0/s1

Calculated Properties

ALogP:

0.999 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002614

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26296

Biological Activity Data

No bioactivity data available for this compound.

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