SCS-C004211

penicillenol A1

Pathway: Amino acids and Peptides | Polyketides Superclass: Linear polyketides Class: 3-acyl tetramic acids

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

Gaoqiao Mangrove

DOI: 10.1248/cpb.56.217 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

297.4 Da

Threshold ≤ 500

ALogP

2.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H27NO4

Molecular Weight:

297.4000 Da

SMILES:

CCCCCCC(C)/C(O)=C1\C(=O)[C@H](C(C)O)N(C)C1=O

InChIKey:

                        KWUIFAHSOVLDLQ-QZDCTXLUSA-N
                        
                    

InChI:

InChI=1S/C16H27NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h10-11,13,18-19H,5-9H2,1-4H3/b14-12-/t10?,11?,13-/m0/s1

Calculated Properties

ALogP:

2.196 lipophilicity

TPSA:

77.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004211

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

3-acyl tetramic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18593

Biological Activity Data

No bioactivity data available for this compound.

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