SCS-C007962

dysambiol

Pathway: Terpenoids

Chemical Structure

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Source Information

Dysidea sp. XD140406D (NA)

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

South China Sea

DOI: 10.1021/acs.orglett.3c02409 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

3.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O5

Molecular Weight:

346.4230 Da

SMILES:

C[C@H](O)[C@@]1(C)CC[C@H](C)[C@@]2(C)[C@H]3OC(=O)C[C@@]21c1c(O)ccc(O)c13

InChIKey:

                        KGROKLODBQHGEM-YDFPZUIPSA-N
                        
                    

InChI:

InChI=1S/C20H26O5/c1-10-7-8-18(3,11(2)21)20-9-14(24)25-17(19(10,20)4)15-12(22)5-6-13(23)16(15)20/h5-6,10-11,17,21-23H,7-9H2,1-4H3/t10-,11-,17-,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

3.160 lipophilicity

TPSA:

86.99 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-C007962

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Receptor / Signaling modulation	inhibitory effect	NF-κB/MAPK signaling pathway	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.orglett.3c02409 Organic Letters
Other specified activity	inhibition	IL-1β	10.0 μg/mL	10.1021/acs.orglett.3c02409 Organic Letters

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