SCS-C001734
Hippospondine C
Pathway: Terpenoids
Superclass: Sesterterpenoids
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
433.7 Da
Threshold ≤ 500
ALogP
5.52
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H39NO3S
Molecular Weight:
433.6580 Da
SMILES:
CC1=C(CCC/C=C(\C)CCCc2cc(CS(=O)(=O)[O-])c[n+](C)c2)C(C)(C)CCC1
InChIKey:
NUYQPVDWZUFVSV-KEBDBYFISA-N
InChI:
InChI=1S/C25H39NO3S/c1-20(10-6-7-14-24-21(2)12-9-15-25(24,3)4)11-8-13-22-16-23(18-26(5)17-22)19-30(27,28)29/h10,16-18H,6-9,11-15,19H2,1-5H3/b20-10+
Calculated Properties
ALogP:
5.522 lipophilicity
TPSA:
61.08 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
10
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.6400 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001734
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
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 |
| Antitumor | IC50 | ConA-induced T lymphocytes | 35.0 % | 10.1016/j.phytochem.2024.114017 Phytochemistry |