SCS-C006417
candidusin B
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
368.3 Da
Threshold ≤ 500
ALogP
4.09
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H16O7
Molecular Weight:
368.3410 Da
SMILES:
COc1c(-c2ccc(O)c(O)c2)cc(OC)c2c1oc1cc(O)c(O)cc12
InChIKey:
BSCBIPAJRHENCS-UHFFFAOYSA-N
InChI:
InChI=1S/C20H16O7/c1-25-17-7-10(9-3-4-12(21)13(22)5-9)19(26-2)20-18(17)11-6-14(23)15(24)8-16(11)27-20/h3-8,21-24H,1-2H3
Calculated Properties
ALogP:
4.093 lipophilicity
TPSA:
112.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006417
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 | modulation 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 | modulation of 4-aminopyridine-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 |
| Neuroprotective / Neuromodulatory | increase of SCO frequency with suppression of SCO amplitude | primary cultured cortical neuronal network | < 3.0 μM | 10.3390/md19050281 Marine Drugs |
| Neuroprotective / Neuromodulatory | transient increase of intracellular Ca2? concentration | primary cultured cortical neuronal network | 10.0 μM | 10.3390/md19050281 Marine Drugs |