SCS-C004657

arthone E

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

350.3 Da

Threshold ≤ 500

ALogP

1.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O8

Molecular Weight:

350.3230 Da

SMILES:

COC(=O)c1cc(C)cc2oc(CC[C@@H](O)C(=O)OC)c(O)c(=O)c12

InChIKey:

                        VRDYWTRODIKQRL-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C17H18O8/c1-8-6-9(16(21)23-2)13-12(7-8)25-11(14(19)15(13)20)5-4-10(18)17(22)24-3/h6-7,10,18-19H,4-5H2,1-3H3/t10-/m1/s1

Calculated Properties

ALogP:

1.060 lipophilicity

TPSA:

123.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004657

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: CMNPD30271

Biological Activity Data

No bioactivity data available for this compound.

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