SCS-C001740
Cacospongine A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Farnesane sesquiterpenoids
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
Hippospongia lachne
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Spongiidae
Genus
Hippospongia
Species
Hippospongia lachne
Xisha Islands
DOI:
10.1016/j.phytochem.2024.114017
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
297.5 Da
Threshold ≤ 500
ALogP
6.43
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H31N
Molecular Weight:
297.4860 Da
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCc1cccnc1
InChIKey:
IWTDJRQBHRSXQO-UFTLRZAHSA-N
InChI:
InChI=1S/C21H31N/c1-18(2)9-5-10-19(3)11-6-12-20(4)13-7-14-21-15-8-16-22-17-21/h8-9,11,13,15-17H,5-7,10,12,14H2,1-4H3/b19-11+,20-13+
Calculated Properties
ALogP:
6.433 lipophilicity
TPSA:
12.89 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
9
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4762 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001740
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Farnesane sesquiterpenoids
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 |
|---|---|---|---|---|
| Antitumor | IC50 | PC9, MCF-7, A549 | > 30.0 μM | 10.1016/j.phytochem.2024.114017 Phytochemistry |