SCS-C000149

Sinulasterol F

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

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Download: SDF SMILES

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

414.7 Da

Threshold ≤ 500

ALogP

6.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O2

Molecular Weight:

414.7000 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]3[C@H](O)C[C@]12C)C(C)C

InChIKey:

                        WUMYWDCUSZMUFB-PHFLERCTSA-N
                        
                    

InChI:

InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h9,17,19,21-26,29-30H,3,7-8,10-16H2,1-2,4-6H3/t19-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1

Calculated Properties

ALogP:

6.526 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000149

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids 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	31.3 μM	10.1016/j.steroids.2023.109182 Steroids

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