SCS-C006962

Ircindrimane 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.phytochem.2025.114491 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

376.5 Da

Threshold ≤ 500

ALogP

3.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O5

Molecular Weight:

376.4930 Da

SMILES:

COC1=CC(=O)C(O)=C(C[C@]2(C)CC[C@]3(O)[C@H](CCCC3(C)C)[C@H]2C)C1=O

InChIKey:

                        FLUAXZMOAHVLML-WYTYWQRASA-N
                        
                    

InChI:

InChI=1S/C22H32O5/c1-13-15-7-6-8-20(2,3)22(15,26)10-9-21(13,4)12-14-18(24)16(23)11-17(27-5)19(14)25/h11,13,15,24,26H,6-10,12H2,1-5H3/t13-,15-,21+,22+/m1/s1

Calculated Properties

ALogP:

3.864 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006962

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

No bioactivity data available for this compound.

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