SCS-C001305

penineulone D

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

292.4 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O4

Molecular Weight:

292.3700 Da

SMILES:

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

InChIKey:

                        BMZPKHSCABSSCO-NBBKGKMJSA-N
                        
                    

InChI:

InChI=1S/C17H24O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h7,9-11,14,20H,5-6,8H2,1-4H3/t10-,11+,14-,17+/m0/s1

Calculated Properties

ALogP:

2.561 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001305

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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