SCS-C007312

ircinrimane D

Pathway: Terpenoids Superclass: Sesquiterpenoids

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

344.5 Da

Threshold ≤ 500

ALogP

5.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H32O3

Molecular Weight:

344.4950 Da

SMILES:

COc1ccc(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)c(O)c1O

InChIKey:

                        VTCMJFFFOIOGHW-PMBVPFKGSA-N
                        
                    

InChI:

InChI=1S/C22H32O3/c1-14-7-6-8-17-15(2)21(3,11-12-22(14,17)4)13-16-9-10-18(25-5)20(24)19(16)23/h7,9-10,15,17,23-24H,6,8,11-13H2,1-5H3/t15-,17+,21-,22-/m1/s1

Calculated Properties

ALogP:

5.448 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007312

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

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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