SCS-C005560

nordihydroaltenuene A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

South China Sea

DOI: 10.3390/md16080280 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

0.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

COc1cc(O)c2c(c1)[C@@H]1[C@@H](O)[C@@H](O)C[C@]1(C)OC2=O

InChIKey:

                        KSFWKZFVZVWWSN-TWJQMWNJSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-14-5-9(16)12(17)11(14)7-3-6(19-2)4-8(15)10(7)13(18)20-14/h3-4,9,11-12,15-17H,5H2,1-2H3/t9-,11+,12-,14-/m0/s1

Calculated Properties

ALogP:

0.539 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005560

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30253

Biological Activity Data

No bioactivity data available for this compound.

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