SCS-C003950
nemoechine F
Pathway: Alkaloids | Terpenoids
Superclass: Pseudoalkaloids | Diterpenoids
Class: Colensane and Clerodane 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 nemoechinata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas nemoechinata
Xisha Islands
DOI:
10.1016/j.cclet.2016.05.017
· Chinese Chemical Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
438.6 Da
Threshold ≤ 500
ALogP
4.62
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H40N5O+
Molecular Weight:
438.6400 Da
SMILES:
C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@H]2CCC(=O)[C@@H](C)[C@]2(C)CC[C@H]1C
InChIKey:
WEOKEDWSMITHQZ-SERCWWFCSA-N
InChI:
InChI=1S/C26H40N5O/c1-17(11-14-31-16-30(6)24-22(31)23(27)28-15-29-24)9-12-25(4)18(2)10-13-26(5)19(3)20(32)7-8-21(25)26/h11,15-16,18-19,21H,7-10,12-14H2,1-6H3,(H2,27,28,29)/q+1/b17-11+/t18-,19-,21-,25+,26+/m1/s1
Calculated Properties
ALogP:
4.622 lipophilicity
TPSA:
77.68 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
4
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003950
NPClassifier Pathway:
Alkaloids
Terpenoids
NPClassifier Superclass:
Pseudoalkaloids
Diterpenoids
NPClassifier Class:
Colensane and Clerodane 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.