SCS-C007309
ircinrimane A
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
429.6 Da
Threshold ≤ 500
ALogP
5.75
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H39NO4
Molecular Weight:
429.6010 Da
SMILES:
COc1cc(NCC(C)=O)c(OC)c(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)c1O
InChIKey:
XTRQJRPMDSSCJH-HTASAFEOSA-N
InChI:
InChI=1S/C26H39NO4/c1-16-9-8-10-20-18(3)25(4,11-12-26(16,20)5)14-19-23(29)22(30-6)13-21(24(19)31-7)27-15-17(2)28/h9,13,18,20,27,29H,8,10-12,14-15H2,1-7H3/t18-,20+,25-,26-/m1/s1
Calculated Properties
ALogP:
5.752 lipophilicity
TPSA:
67.79 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.6538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007309
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
No bioactivity data available for this compound.