SCS-C001905
ageloxime B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Colensane and Clerodane 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 mauritiana
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas mauritiana
Xisha Islands
DOI:
10.3390/md16010006
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
438.6 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H40N5O+
Molecular Weight:
438.6000 Da
SMILES:
CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(NO)c43)[C@H](C)CC[C@@]12C
InChIKey:
MRWKJLOSJBCIOX-FGOPRVDBSA-N
InChI:
InChI=1S/C26H40N5O/c1-18(12-15-31-17-30(6)24-22(31)23(29-32)27-16-28-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21,32H,7,9-11,13-15H2,1-6H3,(H,27,28,29)/q+1/b18-12+/t20-,21-,25+,26+/m1/s1
Calculated Properties
ALogP:
5.582 lipophilicity
TPSA:
66.85 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
4
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.6538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001905
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antiparasitic | — | — | antifungal; antileishmanial | 10.3390/md16010006 Marine Drugs |