SCS-C007969

pestalotioquinol D

Pathway: Terpenoids Superclass: Meroterpenoids Class: Meromonoterpenoids | Miscellaneous meroterpenoids

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

Pestalotiopsis neglecta SCSIO 41403 (SCSIO41403)

Original source name: Pestalotiopsis neglecta SCSIO41403

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis neglecta

South China Sea

DOI: 10.1021/acs.jnatprod.0c00050 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.2 Da

Threshold ≤ 500

ALogP

1.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O4

Molecular Weight:

232.2350 Da

SMILES:

C=C(C#Cc1cc(O)ccc1O)CCC(=O)O

InChIKey:

                        CWHAWBRRGGDPLH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H12O4/c1-9(3-7-13(16)17)2-4-10-8-11(14)5-6-12(10)15/h5-6,8,14-15H,1,3,7H2,(H,16,17)

Calculated Properties

ALogP:

1.870 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007969

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Meromonoterpenoids Miscellaneous meroterpenoids

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
Antitumor	IC50	ACHN, OS-RC-2, 786-O, HL-60, K-562, MOLT-4 cell lines	> 50.0 μM	10.1021/acs.jnatprod.0c00050 Journal of Natural Products
Antiviral	—	Dengue virus	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.0c00050 Journal of Natural Products

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