SCS-C007318
ircinrimane J
Pathway: Terpenoids
Superclass: Diterpenoids
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
Ircinia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Irciniidae
Genus
Ircinia
Species
Ircinia sp.
South China Sea
DOI:
10.1016/j.cjnm.2025.100012
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
356.5 Da
Threshold ≤ 500
ALogP
5.17
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H32O3
Molecular Weight:
356.5060 Da
SMILES:
CCOC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey:
NKUCLXQJFRRMDL-DRVJTKKISA-N
InChI:
InChI=1S/C23H32O3/c1-6-26-20-13-18(24)12-17(21(20)25)14-22(4)10-11-23(5)15(2)8-7-9-19(23)16(22)3/h8,12-13,16,19H,6-7,9-11,14H2,1-5H3/t16-,19+,22-,23-/m1/s1
Calculated Properties
ALogP:
5.174 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6522 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007318
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
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 | K562 (human erythroleukemic cancer) cell line | 9.95 μmol·L?1 | 10.1016/j.cjnm.2025.100012 Chinese Journal of Natural Medicines |
| Antitumor | IC50 | MDA-MB-231 (human breast cancer) cell line | 9.88 μmol·L?1 | 10.1016/j.cjnm.2025.100012 Chinese Journal of Natural Medicines |