SCS-C008181
1-acetyl-3-carboxy-β-carboline
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carboline 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
Marinactinospora thermotolerans SCSIO 00652
(NA)
Original source name: Marinactinospora thermotolerans SCSIO 00652 | MGCEP 1.0
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Marinactinospora
Species
Marinactinospora thermotolerans
South China Sea
DOI:
10.1021/acssynbio.2c00362
· ACS Synthetic Biology
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.2 Da
Threshold ≤ 500
ALogP
2.62
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H10N2O3
Molecular Weight:
254.2450 Da
SMILES:
CC(=O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIKey:
RMLMLEMGHAUXDM-UHFFFAOYSA-N
InChI:
InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
Calculated Properties
ALogP:
2.617 lipophilicity
TPSA:
83.05 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008181
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Carboline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.