SCS-C003677

pseudaboydin B

Pathway: Polyketides Superclass: Meroterpenoids

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

248.3 Da

Threshold ≤ 500

ALogP

3.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3220 Da

SMILES:

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

InChIKey:

                        GPIRSXJJDGTHNR-OAHLLOKOSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-10(2)5-4-8-15(3)13-7-6-11(16)9-12(13)14(17)18-15/h6-7,9-10,16H,4-5,8H2,1-3H3/t15-/m1/s1

Calculated Properties

ALogP:

3.604 lipophilicity

TPSA:

46.53 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-C003677

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24784

Biological Activity Data

No bioactivity data available for this compound.

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