SCS-C004206

penicillenol B1 ?

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

279.4 Da

Threshold ≤ 500

ALogP

3.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25NO3

Molecular Weight:

279.3800 Da

SMILES:

C/C=C1/C(=O)/C(=C(/O)C(C)CCCCCC)C(=O)N1C

InChIKey:

                        APZNPXHLBRZDMY-BRQDJAFPSA-N
                        
                    

InChI:

InChI=1S/C16H25NO3/c1-5-7-8-9-10-11(3)14(18)13-15(19)12(6-2)17(4)16(13)20/h6,11,18H,5,7-10H2,1-4H3/b12-6-,14-13-

Calculated Properties

ALogP:

3.350 lipophilicity

TPSA:

57.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004206

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: CMNPD18595

Biological Activity Data

No bioactivity data available for this compound.

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