SCS-C001708

citreoisocoumarin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Nectria sp. HN001 (NA)

Kingdom Metazoa Phylum Echinodermata Class Asteroidea Order Valvatida Family Oreasteridae Genus Nectria Species NA

Hainan Island

DOI: 10.3390/md14050086 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

1.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O6

Molecular Weight:

278.2600 Da

SMILES:

CC(=O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1

InChIKey:

                        OSPHTXUUCFLMQA-SECBINFHSA-N
                        
                    

InChI:

InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1

Calculated Properties

ALogP:

1.087 lipophilicity

TPSA:

107.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001708

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	IC50	α-glucosidase	538.7 ± 4.3 μM	10.3390/md14050086 Marine Drugs

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