SCS-C006331

saringosterol

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

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Dichotella gemmacea (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Dichotella Species Dichotella gemmacea

South China Sea

DOI: 10.1038/s41598-018-28980-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.7 Da

Threshold ≤ 500

ALogP

6.67

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:

414.6740 Da

SMILES:

C=CC(O)(CC)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C

InChIKey:

                        RQLQFAMKDXZXBQ-OGXRKMGCSA-N
                        
                    

InChI:

InChI=1S/C28H46O2/c1-6-28(30,7-2)17-12-19(3)23-10-11-24-22-9-8-20-18-21(29)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,19,21-25,29-30H,1,7,9-18H2,2-5H3/t19-,21+,22?,23?,24?,25?,26+,27-,28?/m1/s1

Calculated Properties

ALogP:

6.670 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-C006331

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Stigmastane 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
Ecological activity	96h-EC50	I. galbana	— Structured numeric value is not available in this record; see the primary reference.	10.1038/s41598-018-28980-z Scientific Reports
Toxicity	—	brine shrimp Artemia salina	— Structured numeric value is not available in this record; see the primary reference.	10.1038/s41598-018-28980-z Scientific Reports

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