SCS-C006961

Ircindrimane D

Pathway: Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

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

344.5 Da

Threshold ≤ 500

ALogP

5.34

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:

COc1ccc2c(c1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]1C2

InChIKey:

                        IKMKSNYIWINEEO-DVRVPYBTSA-N
                        
                    

InChI:

InChI=1S/C22H32O3/c1-20(2)10-6-11-21(3)16(20)9-12-22(4)17(21)13-14-7-8-15(24-5)18(23)19(14)25-22/h7-8,16-17,23H,6,9-13H2,1-5H3/t16-,17+,21+,22-/m0/s1

Calculated Properties

ALogP:

5.337 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006961

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

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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