SCS-C007740
notoamide Q
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Indole diketopiperazine alkaloids (L-Trp, L-Pro)
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 sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· deep sea
DOI:
10.1002/cbdv.202502248
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
479.6 Da
Threshold ≤ 500
ALogP
3.13
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H33N3O5
Molecular Weight:
479.5770 Da
SMILES:
C=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@]3(OC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChIKey:
OCKJJINPDXBXCN-RHLLTPQKSA-N
InChI:
InChI=1S/C27H33N3O5/c1-7-24(2,3)26(15-18-21(31)30-14-8-12-27(30,34-6)23(33)28-18)17-9-10-19-16(20(17)29-22(26)32)11-13-25(4,5)35-19/h7,9-11,13,18H,1,8,12,14-15H2,2-6H3,(H,28,33)(H,29,32)/t18-,26-,27+/m0/s1
Calculated Properties
ALogP:
3.127 lipophilicity
TPSA:
96.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
5
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5185 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007740
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Indole diketopiperazine alkaloids (L-Trp, L-Pro)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.