SCS-C006090
lecanicillium C
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Thiodiketopiperazine alkaloids
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
Lecanicillium kalimantanense
(NA)
Original source name: Lecanicillium kalimantanense | L. kalimantanense SCSIO41702
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Gamszarea
Species
Gamszarea kalimantanensis
South China Sea
DOI:
10.3390/md21110575
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
550.6 Da
Threshold ≤ 500
ALogP
0.53
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C24H26N2O9S2
Molecular Weight:
550.6110 Da
SMILES:
CS[C@@]12CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)C[C@@]34O[C@@H]3[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@H]4N1C2=O
InChIKey:
OOTZXACFSPMMJB-MTMYONGPSA-N
InChI:
InChI=1S/C24H26N2O9S2/c1-10(27)32-13-5-6-31-8-12-7-23(36-3)20(29)26-18-16(33-11(2)28)15-17(34-15)19-22(18,35-19)9-24(26,37-4)21(30)25(23)14(12)13/h5-6,8,13-19H,7,9H2,1-4H3/t13-,14-,15+,16-,17+,18+,19+,22-,23+,24+/m0/s1
Calculated Properties
ALogP:
0.530 lipophilicity
TPSA:
127.51 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
11
Rotatable Bonds:
4
Ring Count:
7
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006090
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Thiodiketopiperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.