SCS-C006409

phenylcandilide A

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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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

314.3 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O5

Molecular Weight:

314.3370 Da

SMILES:

COc1c(-c2ccc(O)cc2)cc(OC)c2c(C)c(CO)oc12

InChIKey:

                        NGHDOVLAHSIMCU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O5/c1-10-15(9-19)23-18-16(10)14(21-2)8-13(17(18)22-3)11-4-6-12(20)7-5-11/h4-8,19-20H,9H2,1-3H3

Calculated Properties

ALogP:

3.623 lipophilicity

TPSA:

72.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006409

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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