SCS-C001565
Indole-3-acetic acid
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole 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
Agrococcus sp. SCSIO 52902
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Microbacteriaceae
Genus
Agrococcus
Species
NA
South China Sea
· -2061m
DOI:
10.3390/md20070431
· Marine Drugs
Trichobotrys effuse FS524
(NA)
Original source name: Trichobotrys effuse | Trichobotrys effuse FS524
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
Trichobotrys
Species
Trichobotrys effusa
Offshore Hainan Island
· 1428 m
· 110°59′04″E, 18°00′47″N
DOI:
10.3390/md18030134
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
175.2 Da
Threshold ≤ 500
ALogP
1.79
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1800 Da
SMILES:
O=C(O)Cc1c[nH]c2ccccc12
InChIKey:
SEOVTRFCIGRIMH-UHFFFAOYSA-N
InChI:
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Calculated Properties
ALogP:
1.795 lipophilicity
TPSA:
53.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001565
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | — | A-549; HL-60; HCT-116 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20070431 Marine Drugs |
| Antibacterial | — | B. subtilis; B. thuringiensis; S. aureus; E. coli | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20070431 Marine Drugs |