SCS-C003966
suberitine B
Pathway: Alkaloids
Superclass: Tyrosine alkaloids | Nicotinic acid alkaloids
Class: Aporphine alkaloids | Isoquinoline alkaloids | Pyridine 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
Aaptos suberitoides
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Suberitidae
Genus
Aaptos
Species
Aaptos suberitoides
Xisha Islands
DOI:
10.1021/ol3004589
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
468.5 Da
Threshold ≤ 500
ALogP
3.87
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H20N4O5
Molecular Weight:
468.4690 Da
SMILES:
COC1=Cc2c(-c3cnc4c5c(ccnc35)C=C(OC)C4(OC)OC)cnc3ccnc(c23)C1=O
InChIKey:
FKGLTMPSCSJJAB-UHFFFAOYSA-N
InChI:
InChI=1S/C26H20N4O5/c1-32-18-10-14-15(11-29-17-6-8-28-23(21(14)17)24(18)31)16-12-30-25-20-13(5-7-27-22(16)20)9-19(33-2)26(25,34-3)35-4/h5-12H,1-4H3
Calculated Properties
ALogP:
3.870 lipophilicity
TPSA:
105.55 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
6
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003966
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tyrosine alkaloids
Nicotinic acid alkaloids
NPClassifier Class:
Aporphine alkaloids
Isoquinoline alkaloids
Pyridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.