SCS-C000148

Sinulasterol E

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Sinularia depressa (soft coral)

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

Xisha Islands · -20m

DOI: 10.1016/j.steroids.2023.109182 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

456.7 Da

Threshold ≤ 500

ALogP

7.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O3

Molecular Weight:

456.7000 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O)C(C)C

InChIKey:

                        FEKXYZSPYNRTTC-ONFBUXORSA-N
                        
                    

InChI:

InChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)26-11-12-28-25-10-9-23-17-24(32)13-15-29(23,6)27(25)14-16-30(26,28)18-33-22(5)31/h9,19,21,24-28,32H,3,7-8,10-18H2,1-2,4-6H3/t21-,24+,25-,26-,27+,28+,29+,30+/m1/s1

Calculated Properties

ALogP:

7.098 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000148

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

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	MIC	Enterococcus faecium EfmHS0649	125.0 μM	10.1016/j.steroids.2023.109182 Steroids
Antibacterial	MIC	Streptococcus pyogenes ATCC 12344	62.5 μM	10.1016/j.steroids.2023.109182 Steroids

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