SCS-C001318
3O-methylviridicatin
Pathway: Alkaloids
Superclass: Tryptophan alkaloids | Anthranilic acid alkaloids
Class: Quinoline 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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1002/cbdv.202401544
· Chemistry & Biodiversity
Penicillium sp. SCSIO 41413
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Weizhou Island
DOI:
10.3390/md21010027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
251.3 Da
Threshold ≤ 500
ALogP
3.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2850 Da
SMILES:
COc1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey:
NDTLHHOQSHJIMX-UHFFFAOYSA-N
InChI:
InChI=1S/C16H13NO2/c1-19-15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-16(15)18/h2-10H,1H3,(H,17,18)
Calculated Properties
ALogP:
3.204 lipophilicity
TPSA:
42.09 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001318
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
Anthranilic acid alkaloids
NPClassifier Class:
Quinoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.