SCS-C004860
17-hydroxynotoamide D
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Indole diketopiperazine alkaloids (L-Trp, L-Pro)
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 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
Beauveria felina
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Beauveria
Species
Beauveria felina
South China Sea
DOI:
10.1038/s41429-018-0072-9
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
465.6 Da
Threshold ≤ 500
ALogP
2.32
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H31N3O5
Molecular Weight:
465.5500 Da
SMILES:
C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@@]3(O)C(=O)N12
InChIKey:
DMIIGSHOFYCWKW-WBSKELJPSA-N
InChI:
InChI=1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-17-20(30)28-13-7-11-25(28,33)21(31)29(17)26)16-8-9-18-15(19(16)27-26)10-12-23(4,5)34-18/h6,8-10,12,17,27,32-33H,1,7,11,13-14H2,2-5H3/t17-,24+,25+,26-/m0/s1
Calculated Properties
ALogP:
2.318 lipophilicity
TPSA:
102.34 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
6
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.5385 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004860
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.