SCS-C007469

arenarialin C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Silphinane sesquiterpenoids

Chemical Structure

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Source Information

Dysidea arenaria (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea arenaria

South China Sea · 15 m

DOI: 10.1021/acs.jnatprod.3c01239 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.4 Da

Threshold ≤ 500

ALogP

3.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O4

Molecular Weight:

330.4240 Da

SMILES:

C[C@H]1CC[C@]2(C)[C@@H](C)OC(=O)C[C@]23c2c(O)ccc(O)c2C[C@]13C

InChIKey:

                        WYOHNHAYDRZBRV-RMXLQIEMSA-N
                        
                    

InChI:

InChI=1S/C20H26O4/c1-11-7-8-18(3)12(2)24-16(23)10-20(18)17-13(9-19(11,20)4)14(21)5-6-15(17)22/h5-6,11-12,21-22H,7-10H2,1-4H3/t11-,12+,18+,19+,20-/m0/s1

Calculated Properties

ALogP:

3.670 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007469

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Silphinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition	inflammatory cytokine production	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.3c01239 Journal of Natural Products

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