SCS-C001335

penicisteck acid H

Chemical Structure

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Source Information

Penicillium steckii SCSIO 41025 (Penicillium)

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

South China Sea

DOI: 10.1021/acs.jmedchem.3c01748 · Journal of Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.3 Da

Threshold ≤ 500

ALogP

3.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H20O3

Molecular Weight:

272.3400 Da

SMILES:

CC(=O)C[C@@H](C)c1cccc(C)c1/C=C/C=C/C(=O)O

InChIKey:

                        XHVHNZWYNOZGRN-LBTDVVPUSA-N
                        
                    

InChI:

InChI=1S/C17H20O3/c1-12-7-6-9-16(13(2)11-14(3)18)15(12)8-4-5-10-17(19)20/h4-10,13H,11H2,1-3H3,(H,19,20)/b8-4+,10-5+/t13-/m1/s1

Calculated Properties

ALogP:

3.732 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2941 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001335

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
Anti-inflammatory	IC50	RAW264.7 cells	12.37–26.29 μM	10.1021/acs.jmedchem.3c01748 Journal of Medicinal Chemistry

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