SCS-C001306

penineulone E

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

314.3 Da

Threshold ≤ 500

ALogP

2.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O5

Molecular Weight:

314.3400 Da

SMILES:

CC[C@@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O

InChIKey:

                        IFMXCPAROAIDSF-LZVRBXCZSA-N
                        
                    

InChI:

InChI=1S/C18H18O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9H,5H2,1-4H3/t9-,18+/m1/s1

Calculated Properties

ALogP:

2.541 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001306

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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