SCS-C000845
TMC-120B
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 insuetus SD-512
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus insuetus
South China Sea
· -1331m
DOI:
10.1002/cbdv.202100512
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
239.3 Da
Threshold ≤ 500
ALogP
3.41
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H13NO2
Molecular Weight:
239.2700 Da
SMILES:
CC(C)=C1Oc2c(ccc3cc(C)ncc23)C1=O
InChIKey:
KJJZKDAMKKPUPJ-UHFFFAOYSA-N
InChI:
InChI=1S/C15H13NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-7H,1-3H3
Calculated Properties
ALogP:
3.412 lipophilicity
TPSA:
39.19 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000845
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | — | PTZ-induced seizures in larval zebrafish | — Structured numeric value is not available in this record; see the primary reference. | 10.1002/cbdv.202100512 Chemistry & Biodiversity |