SCS-C006003

methyl 2-(5-hydroxy-2,3,4-trimethylphenyl) propionate

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 sp. SCSIO 041218 (Original Number: SYFz-1) (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO041218 (Original Number: SYFz-1)

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

Offshore Hainan Island · 18°13'50.2"N, 109°37'15.8"E

DOI: 10.3390/molecules24091686 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O3

Molecular Weight:

222.2840 Da

SMILES:

COC(=O)C(C)c1cc(O)c(C)c(C)c1C

InChIKey:

                        AWSZZTCQNFMINP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H18O3/c1-7-8(2)11(6-12(14)9(7)3)10(4)13(15)16-5/h6,10,14H,1-5H3

Calculated Properties

ALogP:

2.594 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006003

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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
Antitumor	IC50	10 human tumor cell lines (H1975; K562; BGC823; MCF-7; A549; Hela; HL60 and Huh-7)	Compounds 1–7 were tested for their in vitro cytotoxicities against 10 human tumor cell lines... all the compounds displayed weak or no activity.	10.3390/molecules24091686 Molecules

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