SCS-C003997
isoagelasine C
Pathway: Alkaloids | Terpenoids
Superclass: Pseudoalkaloids | Diterpenoids
Class: Halimane diterpenoids | Labdane diterpenoids | Purine 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
Agelas nakamurai
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas nakamurai
Xisha Islands
DOI:
10.1002/cbdv.201600446
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
422.6 Da
Threshold ≤ 500
ALogP
5.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H40N5+
Molecular Weight:
422.6410 Da
SMILES:
C/C(=C\C[n+]1cn(C)c2ncnc(N)c21)CC[C@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@@H]1C
InChIKey:
AGTCBVBMJBPVIF-ZSKATNTOSA-N
InChI:
InChI=1S/C26H40N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h8,12,16-17,19-20H,7,9-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t19-,20+,26-/m0/s1
Calculated Properties
ALogP:
5.363 lipophilicity
TPSA:
60.61 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
4
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.6538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003997
NPClassifier Pathway:
Alkaloids
Terpenoids
NPClassifier Superclass:
Pseudoalkaloids
Diterpenoids
NPClassifier Class:
Halimane diterpenoids
Labdane diterpenoids
Purine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.