SCS-C003568

pseudaboydin A

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Pseudallescheria boydii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

Sanya

DOI: 10.3390/md12074188 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

2.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O4

Molecular Weight:

264.3210 Da

SMILES:

CC(C)(O)CCC[C@@]1(C)OC(=O)c2cc(O)ccc21

InChIKey:

                        CCQGRYZTOPBJQP-OAHLLOKOSA-N
                        
                    

InChI:

InChI=1S/C15H20O4/c1-14(2,18)7-4-8-15(3)12-6-5-10(16)9-11(12)13(17)19-15/h5-6,9,16,18H,4,7-8H2,1-3H3/t15-/m1/s1

Calculated Properties

ALogP:

2.719 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003568

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: CMNPD24783

Biological Activity Data

No bioactivity data available for this compound.

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