SCS-C004725

arthone D

Pathway: Shikimates and Phenylpropanoids

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

316.3 Da

Threshold ≤ 500

ALogP

2.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O7

Molecular Weight:

316.2650 Da

SMILES:

COC(=O)c1cc(C)cc2oc3c(c(=O)c12)C(O)=C(O)OC=C3

InChIKey:

                        HUKBVYKPDFFWPJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O7/c1-7-5-8(15(19)21-2)11-10(6-7)23-9-3-4-22-16(20)14(18)12(9)13(11)17/h3-6,18,20H,1-2H3

Calculated Properties

ALogP:

2.631 lipophilicity

TPSA:

106.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004725

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30270

Biological Activity Data

No bioactivity data available for this compound.

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