SCS-C001732
Hippospondine A
Pathway: Terpenoids
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
419.6 Da
Threshold ≤ 500
ALogP
5.30
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H37NO3S
Molecular Weight:
419.6310 Da
SMILES:
CC(C)=CCCC(C)=CCCC(C)=CCCCc1cc(CS(=O)(=O)[O-])c[n+](C)c1
InChIKey:
POYDWIAWKHVYCK-UHFFFAOYSA-N
InChI:
InChI=1S/C24H37NO3S/c1-20(2)10-8-12-22(4)14-9-13-21(3)11-6-7-15-23-16-24(18-25(5)17-23)19-29(26,27)28/h10-11,14,16-18H,6-9,12-13,15,19H2,1-5H3
Calculated Properties
ALogP:
5.298 lipophilicity
TPSA:
61.08 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
12
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5417 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001732
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |