SCS-C004945

engyodontiumone E

Pathway: Polyketides Superclass: Xanthones

Chemical Structure

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Source Information

Parengyodontium album (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Parengyodontium Species Parengyodontium album

South China Sea

DOI: 10.3390/md12125902 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.3 Da

Threshold ≤ 500

ALogP

0.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O7

Molecular Weight:

320.2970 Da

SMILES:

COC(=O)[C@H]1c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@@H]1O

InChIKey:

                        MKTAQUYGAHEXED-ISVAXAHUSA-N
                        
                    

InChI:

InChI=1S/C16H16O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h4-5,8,13,17-19H,2-3,6H2,1H3/t8-,13+/m0/s1

Calculated Properties

ALogP:

0.555 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004945

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24548

Biological Activity Data

No bioactivity data available for this compound.

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