SCS-C003593

penixanthone B

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Sanya

DOI: 10.1080/14786419.2017.1297442 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.3 Da

Threshold ≤ 500

ALogP

2.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O4

Molecular Weight:

260.2890 Da

SMILES:

C[C@@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@H](C)[C@H]1O

InChIKey:

                        ZKZJGALMTQUKFG-WGZSSWNPSA-N
                        
                    

InChI:

InChI=1S/C15H16O4/c1-7-6-11-12(8(2)14(7)17)15(18)13-9(16)4-3-5-10(13)19-11/h3-5,7-8,14,16-17H,6H2,1-2H3/t7-,8-,14+/m1/s1

Calculated Properties

ALogP:

2.155 lipophilicity

TPSA:

70.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003593

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29197

Biological Activity Data

No bioactivity data available for this compound.

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