SCS-C007640

eutypoid D

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

Loading 3D structure...

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

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.3 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O5

Molecular Weight:

298.2940 Da

SMILES:

O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1

InChIKey:

                        QHJKSEDOBYAWIB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O5/c18-13-3-1-10(2-4-13)5-12-9-22-17(21)16(12)11-6-14(19)8-15(20)7-11/h1-4,6-8,18-20H,5,9H2

Calculated Properties

ALogP:

2.357 lipophilicity

TPSA:

86.99 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-C007640

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.

Back to Compounds