SCS-C003021
tryptoquivaline R
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline 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
Neosartorya sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
NA
Hainan Island
DOI:
10.1080/10286020.2013.797895
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
464.5 Da
Threshold ≤ 500
ALogP
1.54
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H24N4O6
Molecular Weight:
464.4780 Da
SMILES:
COC(=O)C(C[C@]1(O)c2ccccc2N2C(=O)C(C)(C)N(O)[C@H]21)n1cnc2ccccc2c1=O
InChIKey:
PDUNPLZHIQQDAD-ZCAYSAGXSA-N
InChI:
InChI=1S/C24H24N4O6/c1-23(2)22(31)27-17-11-7-5-9-15(17)24(32,21(27)28(23)33)12-18(20(30)34-3)26-13-25-16-10-6-4-8-14(16)19(26)29/h4-11,13,18,21,32-33H,12H2,1-3H3/t18?,21-,24-/m0/s1
Calculated Properties
ALogP:
1.545 lipophilicity
TPSA:
125.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
5
(3 aromatic)
Chiral Centers:
3
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003021
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.