SCS-C007645

penicyrone

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

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

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

434.5 Da

Threshold ≤ 500

ALogP

3.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34O7

Molecular Weight:

434.5290 Da

SMILES:

COc1c(C)c([C@@](C)(O)/C=C(\C)C(O)/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C

InChIKey:

                        YAEGHQJYDLCTMR-SBXJBGTASA-N
                        
                    

InChI:

InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+/t16-,17?,21+,22+,23+,24-/m1/s1

Calculated Properties

ALogP:

3.061 lipophilicity

TPSA:

101.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007645

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

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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