SCS-C006964

Ircindrimane I

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

429.6 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H35NO5

Molecular Weight:

429.5570 Da

SMILES:

COC(=O)[C@@H](C)NC1=CC(=O)C(O)=C(C[C@@]2(C)CCC3=C(CCCC3(C)C)[C@H]2C)C1=O

InChIKey:

                        MAQFBCQWWQMTFS-KDCSIKNMSA-N
                        
                    

InChI:

InChI=1S/C25H35NO5/c1-14-16-8-7-10-24(3,4)18(16)9-11-25(14,5)13-17-21(28)19(12-20(27)22(17)29)26-15(2)23(30)31-6/h12,14-15,26,29H,7-11,13H2,1-6H3/t14-,15-,25-/m1/s1

Calculated Properties

ALogP:

4.318 lipophilicity

TPSA:

92.70 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-C006964

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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