SCS-C002213

Butenolide

Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Clavularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species NA

Xisha Islands

2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

141.1 Da

Threshold ≤ 500

ALogP

-0.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H7NO3

Molecular Weight:

141.1200 Da

SMILES:

CC(=O)NC1C=CC(=O)O1

InChIKey:

                        HUSDLVGPEKVWAL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)

Calculated Properties

ALogP:

-0.438 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002213

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

No classification

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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