SCS-C006077
lecanicillium B
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
386.4 Da
Threshold ≤ 500
ALogP
0.90
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H18N2O5S
Molecular Weight:
386.4290 Da
SMILES:
CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C(=O)[C@@]1(Cc3ccccc3O1)NC2=O
InChIKey:
SQIVGTWDYZMZBZ-KNEBKQPDSA-N
InChI:
InChI=1S/C19H18N2O5S/c1-27-19-9-12-10-25-7-6-13(22)15(12)21(19)17(24)18(20-16(19)23)8-11-4-2-3-5-14(11)26-18/h2-7,10,13,15,22H,8-9H2,1H3,(H,20,23)/t13-,15-,18-,19+/m0/s1
Calculated Properties
ALogP:
0.896 lipophilicity
TPSA:
88.10 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
5
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.3684 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006077
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.