SCS-C001122

hypoxymarin A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Hypoxylon sp. (mangrove-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Hypoxylaceae Genus Hypoxylon Species NA

Beibu Gulf

DOI: 10.3390/md19070362 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O5

Molecular Weight:

264.2700 Da

SMILES:

COc1cc(O)cc2cc([C@@H](C)[C@H](C)O)oc(=O)c12

InChIKey:

                        LJKCVSVVMMLOJY-YUMQZZPRSA-N
                        
                    

InChI:

InChI=1S/C14H16O5/c1-7(8(2)15)11-5-9-4-10(16)6-12(18-3)13(9)14(17)19-11/h4-8,15-16H,1-3H3/t7-,8-/m0/s1

Calculated Properties

ALogP:

1.992 lipophilicity

TPSA:

79.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001122

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

Biological Activity Data

No bioactivity data available for this compound.

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