SCS-C006082
bisdethiobis(methylsulfanyl)deacetylaranotin
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
450.5 Da
Threshold ≤ 500
ALogP
0.90
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H22N2O6S2
Molecular Weight:
450.5380 Da
SMILES:
CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O
InChIKey:
ULMPHJNAZKRZIN-PSJNWGMYSA-N
InChI:
InChI=1S/C20H22N2O6S2/c1-29-19-7-11-9-27-5-3-13(23)15(11)21(19)18(26)20(30-2)8-12-10-28-6-4-14(24)16(12)22(20)17(19)25/h3-6,9-10,13-16,23-24H,7-8H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
Calculated Properties
ALogP:
0.898 lipophilicity
TPSA:
99.54 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
2
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006082
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.