SCS-C001192
saroclazine C
Pathway: Alkaloids | Amino acids and Peptides
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
Sarocladium kiliense HDN11-84
(mangrove-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Sarocladiaceae
Genus
Sarocladium
Species
Sarocladium kiliense
Beibu Gulf
DOI:
10.1007/s12272-017-0961-7
· Archives of Pharmacal Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.4 Da
Threshold ≤ 500
ALogP
1.40
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22N2O4
Molecular Weight:
330.4000 Da
SMILES:
CC(C)=CCOc1ccc(C[C@H]2C(=O)N(C)C(=O)C(=O)N2C)cc1
InChIKey:
ZXSMKBNYRITJGY-HNNXBMFYSA-N
InChI:
InChI=1S/C18H22N2O4/c1-12(2)9-10-24-14-7-5-13(6-8-14)11-15-16(21)20(4)18(23)17(22)19(15)3/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1
Calculated Properties
ALogP:
1.400 lipophilicity
TPSA:
66.92 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001192
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
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 |
|---|---|---|---|---|
| Antitumor | — | HeLa cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.1007/s12272-017-0961-7 Archives of Pharmacal Research |