SCS-C006421

phenylcandilide B

Pathway: Shikimates and Phenylpropanoids Superclass: Terphenyls Class: p-Terphenyls

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

Aspergillus candidus (Aspergillus)

Original source name: Aspergillus candidus | A. candidus

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus candidus

South China Sea

DOI: 10.3390/md19050281 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

356.4 Da

Threshold ≤ 500

ALogP

3.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H20O6

Molecular Weight:

356.3740 Da

SMILES:

COC(=O)Cc1oc2c(OC)c(-c3ccc(O)cc3)cc(OC)c2c1C

InChIKey:

                        DBVWIRSJSMXLIW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H20O6/c1-11-15(10-17(22)24-3)26-20-18(11)16(23-2)9-14(19(20)25-4)12-5-7-13(21)8-6-12/h5-9,21H,10H2,1-4H3

Calculated Properties

ALogP:

3.846 lipophilicity

TPSA:

78.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006421

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Terphenyls

NPClassifier Class:

p-Terphenyls

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
Neuroprotective / Neuromodulatory	inhibition of spontaneous Ca2+ oscillations (SCOs)	primary cultured cortical neuronal network	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md19050281 Marine Drugs
Neuroprotective / Neuromodulatory	inhibition of 4-aminopyridine (4-AP)-induced hyperexcitability	primary cultured cortical neuronal network	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md19050281 Marine Drugs

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