SCS-C002443
cyclo-(S)-Pro-8-hydroxy-(R)-Ile
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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
Acremonium sp. SCSIO 41216
(sponge-associated fungus)
Original source name: Acremonium sp. SCSIO41216
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Acremonium
Species
NA
Qilianyu
· 16°55′10.0″N, 112°20′5.5″E
Journal of Tropical Oceanography, 2020. DOI: 10.11978/2020103.
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.3 Da
Threshold ≤ 500
ALogP
0.62
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18N2O3
Molecular Weight:
226.2760 Da
SMILES:
CCC(C)C1C(=O)N2CCCC2C(=O)N1O
InChIKey:
XHPIZUVXDKQZCG-UHFFFAOYSA-N
InChI:
InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3
Calculated Properties
ALogP:
0.624 lipophilicity
TPSA:
60.85 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002443
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
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 | — | Human liver cancer SGC-7901; Human gastric cancer HepG2; Human ovarian cancer HeLa | No cytotoxic activity | — |