SCS-C007317
ircinrimane I
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Halimane diterpenoids
Chemical Structure
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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
357.5 Da
Threshold ≤ 500
ALogP
4.24
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H31NO3
Molecular Weight:
357.4940 Da
SMILES:
CNC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey:
JLCXSBOWKVUBHO-NSAJDELNSA-N
InChI:
InChI=1S/C22H31NO3/c1-13-7-6-8-16-14(2)21(3,9-10-22(13,16)4)12-15-19(25)17(23-5)11-18(24)20(15)26/h7,11,14,16,23,26H,6,8-10,12H2,1-5H3/t14-,16+,21-,22-/m1/s1
Calculated Properties
ALogP:
4.242 lipophilicity
TPSA:
66.40 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007317
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Halimane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.