SCS-C000005

Peniazaphilin A

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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.

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Source Information

Aspergillus sp. ITBBc1 (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md22060270 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.3 Da

Threshold ≤ 500

ALogP

-0.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O6

Molecular Weight:

284.3000 Da

SMILES:

CO[C@@H]1C2=C(COC13CCCO3)C(=O)[C@](C)(O)[C@@H](O)C2

InChIKey:

                        KDPJKLDJVCYGQV-JJVDMOMJSA-N
                        
                    

InChI:

InChI=1S/C14H20O6/c1-13(17)10(15)6-8-9(11(13)16)7-20-14(12(8)18-2)4-3-5-19-14/h10,12,15,17H,3-7H2,1-2H3/t10-,12+,13+,14?/m0/s1

Calculated Properties

ALogP:

-0.080 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000005

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

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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