SCS-C006965

Ircindrimane E

Pathway: Terpenoids Superclass: Diterpenoids Class: Podocarpane 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

342.5 Da

Threshold ≤ 500

ALogP

4.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O3

Molecular Weight:

342.4790 Da

SMILES:

COC1=CC(=O)C2=C(C[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@@]23C)C1=O

InChIKey:

                        NSBNQFWOMQIFOV-WOSNLTMFSA-N
                        
                    

InChI:

InChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(22)14(23)12-15(25-5)19(13)24/h12,16-17H,6-11H2,1-5H3/t16-,17+,21-,22-/m1/s1

Calculated Properties

ALogP:

4.618 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006965

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Podocarpane 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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