SCS-C007204

isotachin F

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acids and derivatives

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

Penicillium tanzanicum ZY-5 (NA)

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

South China Sea

DOI: 10.1016/j.fitote.2021.105119 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

3.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O3S

Molecular Weight:

264.3460 Da

SMILES:

C=CCc1ccc(OC(=O)/C=C/SC)c(OC)c1

InChIKey:

                        ABQSMDRWZSUDRK-CMDGGOBGSA-N
                        
                    

InChI:

InChI=1S/C14H16O3S/c1-4-5-11-6-7-12(13(10-11)16-2)17-14(15)8-9-18-3/h4,6-10H,1,5H2,2-3H3/b9-8+

Calculated Properties

ALogP:

3.206 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007204

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

NPClassifier Class:

Cinnamic acids and derivatives

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
Anti-inflammatory	IC50	nitric oxide (NO) production	13.13–13.49 μM	10.1016/j.fitote.2021.105119 Fitoterapia

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