SCS-C006085
bisdethiobis(methylsulfanyl)acetylapoaranotin
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
518.6 Da
Threshold ≤ 500
ALogP
2.11
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H26N2O7S2
Molecular Weight:
518.6130 Da
SMILES:
CS[C@@]12CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2=O
InChIKey:
POUFHOLLURKZJJ-KHTMQFLISA-N
InChI:
InChI=1S/C24H26N2O7S2/c1-13(27)32-17-7-5-6-15-10-23(34-3)21(29)26-20-16(12-31-9-8-18(20)33-14(2)28)11-24(26,35-4)22(30)25(23)19(15)17/h5-9,12,17-20H,10-11H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1
Calculated Properties
ALogP:
2.108 lipophilicity
TPSA:
102.45 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006085
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.