SCS-C000574
oxoaplysinopsin D
Pathway: Alkaloids | Amino acids and Peptides
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
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
303.3 Da
Threshold ≤ 500
ALogP
1.07
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H17N3O4
Molecular Weight:
303.3100 Da
SMILES:
COC(c1c[nH]c2ccccc12)C1(O)C(=O)N(C)C(=O)N1C
InChIKey:
YGAMOWGRQDOQLZ-UHFFFAOYSA-N
InChI:
InChI=1S/C15H17N3O4/c1-17-13(19)15(21,18(2)14(17)20)12(22-3)10-8-16-11-7-5-4-6-9(10)11/h4-8,12,16,21H,1-3H3
Calculated Properties
ALogP:
1.068 lipophilicity
TPSA:
85.87 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000574
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.