SCS-C004798
acaromyester A
Pathway: Alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Acaromyces ingoldii
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Exobasidiomycetes
Order
Exobasidiales
Family
Cryptobasidiaceae
Genus
Acaromyces
Species
Acaromyces ingoldii
South China Sea
DOI:
10.3390/molecules21040371
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
277.3 Da
Threshold ≤ 500
ALogP
2.49
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H15NO3S
Molecular Weight:
277.3450 Da
SMILES:
Cc1ncsc1CCOC(=O)Cc1ccc(O)cc1
InChIKey:
PMDVYGRPOHZIOR-UHFFFAOYSA-N
InChI:
InChI=1S/C14H15NO3S/c1-10-13(19-9-15-10)6-7-18-14(17)8-11-2-4-12(16)5-3-11/h2-5,9,16H,6-8H2,1H3
Calculated Properties
ALogP:
2.486 lipophilicity
TPSA:
59.42 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004798
NPClassifier Pathway:
Alkaloids
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.