SCS-C004711

arthone A

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Arthrinium sp. (sponge-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

South China Sea

DOI: 10.3390/molecules23081982 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.3 Da

Threshold ≤ 500

ALogP

0.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H14O8

Molecular Weight:

334.2800 Da

SMILES:

COC(=O)[C@@]1(CO)OC=Cc2oc3cc(CO)cc(O)c3c(=O)c21

InChIKey:

                        SHTFOSASCRJIHJ-INIZCTEOSA-N
                        
                    

InChI:

InChI=1S/C16H14O8/c1-22-15(21)16(7-18)13-10(2-3-23-16)24-11-5-8(6-17)4-9(19)12(11)14(13)20/h2-5,17-19H,6-7H2,1H3/t16-/m0/s1

Calculated Properties

ALogP:

0.352 lipophilicity

TPSA:

126.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004711

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30267

Biological Activity Data

No bioactivity data available for this compound.

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