SCS-C006083
bisdethiobis(methylsulfanyl)aranotin
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
492.6 Da
Threshold ≤ 500
ALogP
1.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H24N2O7S2
Molecular Weight:
492.5750 Da
SMILES:
CS[C@@]12CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O
InChIKey:
FKTWUGWPZKJARC-NEEVBFIGSA-N
InChI:
InChI=1S/C22H24N2O7S2/c1-12(25)31-16-5-7-30-11-14-9-22(33-3)19(27)23-17-13(10-29-6-4-15(17)26)8-21(23,32-2)20(28)24(22)18(14)16/h4-7,10-11,15-18,26H,8-9H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1
Calculated Properties
ALogP:
1.469 lipophilicity
TPSA:
105.61 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006083
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.