SCS-C001302

penineulone A

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41030 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO41030

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

South China Sea · -1509m

DOI: 10.1039/d4ob00586d · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.4 Da

Threshold ≤ 500

ALogP

2.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.4000 Da

SMILES:

CC[C@H](C)C(=O)[C@@H](C(=O)OC)[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O

InChIKey:

                        VSJRXCLWTPNHCB-DCQUPFRGSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-6-10(2)17(21)15(18(22)24-5)16-13-9-25-11(3)7-12(13)8-14(20)19(16,4)23/h7-10,15-16,23H,6H2,1-5H3/t10-,15-,16+,19-/m0/s1

Calculated Properties

ALogP:

2.085 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001302

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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