SCS-C006472
aspertenol A
Pathway: Terpenoids
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.
Source Information
Aspergillus versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
· surface water
DOI:
10.3390/md20050322
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
508.6 Da
Threshold ≤ 500
ALogP
6.60
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H36O7
Molecular Weight:
508.6110 Da
SMILES:
Cc1cc(O)cc(Oc2cc(C)c(C(=O)OCc3ccc([C@@](C)(O)CCCC(C)C)c(O)c3)c(O)c2)c1
InChIKey:
GFQYUAXCYBTWIJ-PMERELPUSA-N
InChI:
InChI=1S/C30H36O7/c1-18(2)7-6-10-30(5,35)25-9-8-21(14-26(25)32)17-36-29(34)28-20(4)13-24(16-27(28)33)37-23-12-19(3)11-22(31)15-23/h8-9,11-16,18,31-33,35H,6-7,10,17H2,1-5H3/t30-/m0/s1
Calculated Properties
ALogP:
6.603 lipophilicity
TPSA:
116.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
10
Ring Count:
3
(3 aromatic)
Chiral Centers:
1
Fsp³:
0.3667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006472
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | cell viability improvement | sodium nitroprusside (SNP)-induced injury | compounds 1a, 6, and 8–10 exhibited more neuroprotective activities than that of the positive control edaravone | 10.3390/md20050322 Marine Drugs |
| Neuroprotective / Neuromodulatory | concentration-dependent effect | sodium nitroprusside (SNP)-induced injury | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20050322 Marine Drugs |