SCS-C006441
talaromanloid A
Pathway: Alkaloids | Amino acids and Peptides
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
Talaromyces mangshanicus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces mangshanicus
South China Sea
DOI:
10.3390/md20020079
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
392.5 Da
Threshold ≤ 500
ALogP
1.04
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24N2O5S
Molecular Weight:
392.4770 Da
SMILES:
C=C1C(=O)N(C)[C@@]2(C[C@@]3(O)C(=O)C4=C(C[C@@H]3S2)O[C@@H](C)C4(C)C)C(=O)N1C
InChIKey:
PUFUHYBRPWPDRB-NLWJUZDLSA-N
InChI:
InChI=1S/C19H24N2O5S/c1-9-15(23)21(6)19(16(24)20(9)5)8-18(25)12(27-19)7-11-13(14(18)22)17(3,4)10(2)26-11/h10,12,25H,1,7-8H2,2-6H3/t10-,12-,18-,19+/m0/s1
Calculated Properties
ALogP:
1.035 lipophilicity
TPSA:
87.15 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006441
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.