SCS-C006032

butyrolactone derivative

Pathway: Shikimates and Phenylpropanoids

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

[Malbranchea] circinata (NA)

Original source name: Malbranchea circinata SDU050 | M. circinata

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Onygenales Family Malbrancheaceae Genus Malbranchea Species [Malbranchea] circinata

South China Sea · 3448 m

DOI: 10.3390/md23010050 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

3.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O2

Molecular Weight:

250.2970 Da

SMILES:

O=C1OCC(Cc2ccccc2)=C1c1ccccc1

InChIKey:

                        RTTHRDSFKNSBAG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O2/c18-17-16(14-9-5-2-6-10-14)15(12-19-17)11-13-7-3-1-4-8-13/h1-10H,11-12H2

Calculated Properties

ALogP:

3.240 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006032

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

Biological Activity Data

No bioactivity data available for this compound.

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