SCS-C003987
nemoechine G
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Labdane diterpenoids
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
422.6 Da
Threshold ≤ 500
ALogP
5.51
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:
CC1=C(CC/C(C)=C/Cn2c[n+](C)c3ncnc(N)c32)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIKey:
UCMYAXZUGDLLIE-LYOWGTMTSA-N
InChI:
InChI=1S/C26H40N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16-17,21H,7-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t21-,26+/m0/s1
Calculated Properties
ALogP:
5.507 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:
2
Fsp³:
0.6538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003987
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Labdane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.