SCS-C006904

sinulobatin C

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Sinularia brassica (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia brassica

South China Sea

DOI: 10.1016/j.phytochem.2023.113960 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

344.5 Da

Threshold ≤ 500

ALogP

4.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O3

Molecular Weight:

344.4950 Da

SMILES:

C=C1CCC2=C3[C@@H]1[C@H]([C@@H]1OC1(C)C)[C@@H](OC(C)=O)[C@H](C)[C@H]3CC[C@@H]2C

InChIKey:

                        SEMOPQVZELKPIB-CBLWJWSESA-N
                        
                    

InChI:

InChI=1S/C22H32O3/c1-11-7-10-16-13(3)20(24-14(4)23)19(21-22(5,6)25-21)17-12(2)8-9-15(11)18(16)17/h11,13,16-17,19-21H,2,7-10H2,1,3-6H3/t11-,13+,16+,17+,19-,20-,21-/m0/s1

Calculated Properties

ALogP:

4.670 lipophilicity

TPSA:

38.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006904

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

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
Antibacterial	MC90	Phoyobacterium damselae FP2244, Streptococcus parauberis SPOF3K	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2023.113960 Phytochemistry

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