SCS-C007314

ircinrimane F

Pathway: Terpenoids Superclass: Diterpenoids Class: Halimane diterpenoids

Chemical Structure

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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

445.6 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H35NO6

Molecular Weight:

445.5560 Da

SMILES:

CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(NC(=O)[C@@H](O)[C@H](C)O)C3=O)CC[C@]12C

InChIKey:

                        HBJHFBJVXDFAQT-BCGIFOFJSA-N
                        
                    

InChI:

InChI=1S/C25H35NO6/c1-13-7-6-8-17-14(2)24(4,9-10-25(13,17)5)12-16-21(30)18(11-19(28)22(16)31)26-23(32)20(29)15(3)27/h7,11,14-15,17,20,27,29,31H,6,8-10,12H2,1-5H3,(H,26,32)/t14-,15+,17+,20+,24-,25-/m1/s1

Calculated Properties

ALogP:

2.881 lipophilicity

TPSA:

123.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007314

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Halimane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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	10.61 μmol·L?1	10.1016/j.cjnm.2025.100012 Chinese Journal of Natural Medicines

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