SCS-C000683
Tryptoquivalines F
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline 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
Talaromyces helicus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces helicus
South China Sea
· -1138
DOI:
10.1007/s13205-022-03237-9
· 3 Biotech
Drug-likeness (Lipinski Ro5)
Molecular Weight
402.4 Da
Threshold ≤ 500
ALogP
1.44
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H18N4O4
Molecular Weight:
402.4100 Da
SMILES:
C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]21C[C@H](n2cnc3ccccc3c2=O)C(=O)O1
InChIKey:
ZVBIGFFAMBWOSA-AMYZJYJGSA-N
InChI:
InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3/t12-,17-,21-,22+/m0/s1
Calculated Properties
ALogP:
1.444 lipophilicity
TPSA:
93.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
1
Ring Count:
6
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.2727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000683
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinazoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.