SCS-C001322

eutypoid F

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives Class: Pulvinones

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41413 (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.3390/md21010027 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.3 Da

Threshold ≤ 500

ALogP

2.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O6

Molecular Weight:

314.2900 Da

SMILES:

O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)c(O)c1

InChIKey:

                        LSYBEQYKTOMBEQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-23-17(22)16(11)10-2-4-13(19)15(21)7-10/h1-4,6-7,18-21H,5,8H2

Calculated Properties

ALogP:

2.062 lipophilicity

TPSA:

107.22 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-C001322

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

Pulvinones

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
Other specified activity	IC50	PI3K enzyme	1.7 μM	10.3390/md21010027 Marine Drugs

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